3-[(3-chlorophenyl)methyl]-1-(pyrimidin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 345303
• Molecular Formular: C17H18ClN3O2
• Molecular Mass: 331.79672
• Monoisotopic Mass: 331.10875451
• SMILES: C1(C(=O)O)(CN(c2ncccn2)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)c1ncccn1)C(=O)O
• InChI: InChI=1S/C17H18ClN3O2/c18-14-5-1-4-13(10-14)11-17(15(22)23)6-2-9-21(12-17)16-19-7-3-8-20-16/h1,3-5,7-8,10H,2,6,9,11-12H2,(H,22,23)
• InChIKey: ULXPSNOJMKKQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)methyl]-1-(pyrimidin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-[(3-chlorophenyl)methyl]-1-(pyrimidin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-chlorobenzyl)-1-pyrimidin-2-ylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0745387
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.229423
• LogD (pH = 7.4): 0.60973126
• Log P: 3.3760214
• Molar Refractivity: 89.3266 cm^3
• Polarizability: 33.836227 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.88
• LOG S: -4.54
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4