4-[3-(hydroxymethyl)phenyl]-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid

C31H31NO5 — CID 22128922

About 4-[3-(hydroxymethyl)phenyl]-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid

4-[3-(hydroxymethyl)phenyl]-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid (PubChem CID 22128922) has the molecular formula C31H31NO5 and a molecular weight of 497.59 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)phenyl]-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-(hydroxymethyl)phenyl]-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
• PubChem CID: 22128922
• Molecular Formula: C31H31NO5
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.22
• IUPAC Name: 4-[3-(hydroxymethyl)phenyl]-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
• SMILES: O=C(O)N1CCC(c2cccc(CO)c2)C(OCc2cc(OCc3ccccc3)c3ccccc3c2)C1
• InChI: InChI=1S/C31H31NO5/c33-19-23-9-6-11-26(15-23)28-13-14-32(31(34)35)18-30(28)37-21-24-16-25-10-4-5-12-27(25)29(17-24)36-20-22-7-2-1-3-8-22/h1-12,15-17,28,30,33H,13-14,18-21H2,(H,34,35)
• InChIKey: ZBGFHKYQKWIUIQ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)phenyl]-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?

The IUPAC name of 4-[3-(hydroxymethyl)phenyl]-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid (CID 22128922) is 4-[3-(hydroxymethyl)phenyl]-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[3-(hydroxymethyl)phenyl]-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[3-(hydroxymethyl)phenyl]-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cccc(CO)c2)C(OCc2cc(OCc3ccccc3)c3ccccc3c2)C1.

What is the InChIKey of 4-[3-(hydroxymethyl)phenyl]-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?

The InChIKey is ZBGFHKYQKWIUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO5/c33-19-23-9-6-11-26(15-23)28-13-14-32(31(34)35)18-30(28)37-21-24-16-25-10-4-5-12-27(25)29(17-24)36-20-22-7-2-1-3-8-22/h1-12,15-17,28,30,33H,13-14,18-21H2,(H,34,35).

What are the key properties of 4-[3-(hydroxymethyl)phenyl]-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?

4-[3-(hydroxymethyl)phenyl]-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid has a molecular weight of 497.59 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(hydroxymethyl)phenyl]-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 22128922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).