1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid

C26H27NO3 — CID 4595272

IUPAC1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccccc2)c2cccc(OCc3ccccc3)c2)C1
InChIInChI=1S/C26H27NO3/c28-26(29)23-14-8-16-27(18-23)25(21-11-5-2-6-12-21)22-13-7-15-24(17-22)30-19-20-9-3-1-4-10-20/h1-7,9-13,15,17,23,25H,8,14,16,18-19H2,(H,28,29)
InChIKeyNODXAKDNQQLYER-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.15
Rot. Bonds7

About 1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4595272) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4595272
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccccc2)c2cccc(OCc3ccccc3)c2)C1
InChIInChI=1S/C26H27NO3/c28-26(29)23-14-8-16-27(18-23)25(21-11-5-2-6-12-21)22-13-7-15-24(17-22)30-19-20-9-3-1-4-10-20/h1-7,9-13,15,17,23,25H,8,14,16,18-19H2,(H,28,29)
InChIKeyNODXAKDNQQLYER-UHFFFAOYSA-N
XLogP5.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3671648
1-[phenyl-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4267257
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512
1-[(4-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5161251
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3279409
1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4210181
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3874488
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[1-(3-phenylmethoxyphenyl)propyl]piperidine-4-carboxylic acid
CID 4664073
1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011906
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809

Frequently Asked Questions

What is the IUPAC name of 1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 4595272) is 1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccccc2)c2cccc(OCc3ccccc3)c2)C1.
What is the InChIKey of 1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is NODXAKDNQQLYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c28-26(29)23-14-8-16-27(18-23)25(21-11-5-2-6-12-21)22-13-7-15-24(17-22)30-19-20-9-3-1-4-10-20/h1-7,9-13,15,17,23,25H,8,14,16,18-19H2,(H,28,29).
What are the key properties of 1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 401.51 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4595272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).