[1-hydroxy-4-(4-phenylpiperidin-1-yl)-1-phosphonobutyl]phosphonic acid

C15H25NO7P2 — CID 11047477

IUPAC[1-hydroxy-4-(4-phenylpiperidin-1-yl)-1-phosphonobutyl]phosphonic acid
SMILESO=P(O)(O)C(O)(CCCN1CCC(c2ccccc2)CC1)P(=O)(O)O
InChIInChI=1S/C15H25NO7P2/c17-15(24(18,19)20,25(21,22)23)9-4-10-16-11-7-14(8-12-16)13-5-2-1-3-6-13/h1-3,5-6,14,17H,4,7-12H2,(H2,18,19,20)(H2,21,22,23)
InChIKeyWPWJCHHUVZLWKL-UHFFFAOYSA-N
MW393.31 g/mol
LogP1.65
Rot. Bonds7

About [1-hydroxy-4-(4-phenylpiperidin-1-yl)-1-phosphonobutyl]phosphonic acid

[1-hydroxy-4-(4-phenylpiperidin-1-yl)-1-phosphonobutyl]phosphonic acid (PubChem CID 11047477) has the molecular formula C15H25NO7P2 and a molecular weight of 393.31 g/mol. Its IUPAC name is [1-hydroxy-4-(4-phenylpiperidin-1-yl)-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-4-(4-phenylpiperidin-1-yl)-1-phosphonobutyl]phosphonic acid
PubChem CID11047477
Molecular FormulaC15H25NO7P2
Molecular Weight393.31 g/mol
Exact Mass393.11
IUPAC Name[1-hydroxy-4-(4-phenylpiperidin-1-yl)-1-phosphonobutyl]phosphonic acid
SMILESO=P(O)(O)C(O)(CCCN1CCC(c2ccccc2)CC1)P(=O)(O)O
InChIInChI=1S/C15H25NO7P2/c17-15(24(18,19)20,25(21,22)23)9-4-10-16-11-7-14(8-12-16)13-5-2-1-3-6-13/h1-3,5-6,14,17H,4,7-12H2,(H2,18,19,20)(H2,21,22,23)
InChIKeyWPWJCHHUVZLWKL-UHFFFAOYSA-N
XLogP1.65
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine
CID 11682970
1-(2-chloroethyl)-4-phenylpiperidine
CID 13195407
4-[2-(4-phenylpiperidin-1-yl)ethylcarbamoyl]benzoic acid
CID 74239784
2-amino-2-methyl-5-(3-phenylpyrrolidin-1-yl)pentanamide
CID 62131244
4-phenyl-1-(2-piperidin-4-ylethyl)piperidine
CID 68767972
4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803
N-ethyl-3-(4-phenylpiperidin-1-yl)propan-1-amine
CID 21051144
2,2-dimethyl-5-(3-phenylpyrrolidin-1-yl)pentan-1-amine
CID 65254158
2-methyl-2-(methylamino)-5-(3-phenylpyrrolidin-1-yl)pentanamide
CID 62131245
6-(3-phenylpyrrolidin-1-yl)hexan-2-ol
CID 62133412
4-phenyl-1-(2-phenylethyl)piperidine;propanamide
CID 175431355
N-[2,2-diphenyl-5-(4-phenylpiperidin-1-yl)pentyl]naphthalene-2-sulfonamide
CID 19045660

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-4-(4-phenylpiperidin-1-yl)-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [1-hydroxy-4-(4-phenylpiperidin-1-yl)-1-phosphonobutyl]phosphonic acid (CID 11047477) is [1-hydroxy-4-(4-phenylpiperidin-1-yl)-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-4-(4-phenylpiperidin-1-yl)-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-4-(4-phenylpiperidin-1-yl)-1-phosphonobutyl]phosphonic acid is O=P(O)(O)C(O)(CCCN1CCC(c2ccccc2)CC1)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-4-(4-phenylpiperidin-1-yl)-1-phosphonobutyl]phosphonic acid?
The InChIKey is WPWJCHHUVZLWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO7P2/c17-15(24(18,19)20,25(21,22)23)9-4-10-16-11-7-14(8-12-16)13-5-2-1-3-6-13/h1-3,5-6,14,17H,4,7-12H2,(H2,18,19,20)(H2,21,22,23).
What are the key properties of [1-hydroxy-4-(4-phenylpiperidin-1-yl)-1-phosphonobutyl]phosphonic acid?
[1-hydroxy-4-(4-phenylpiperidin-1-yl)-1-phosphonobutyl]phosphonic acid has a molecular weight of 393.31 g/mol, XLogP of 1.65, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-4-(4-phenylpiperidin-1-yl)-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 11047477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).