1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 325588
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: C1(C(=O)O)(CN(c2nc(ccn2)N)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)c1nccc(n1)N)C(=O)O
• InChI: InChI=1S/C17H19ClN4O2/c18-13-4-1-3-12(9-13)10-17(15(23)24)6-2-8-22(11-17)16-20-7-5-14(19)21-16/h1,3-5,7,9H,2,6,8,10-11H2,(H,23,24)(H2,19,20,21)
• InChIKey: AYKPFKQETGKZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid
• Synonyms: 1-(4-aminopyrimidin-2-yl)-3-(3-chlorobenzyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9613967
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8790774
• LogD (pH = 7.4): 1.4519747
• Log P: 1.8543178
• Molar Refractivity: 94.3405 cm^3
• Polarizability: 34.98723 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.96
• LOG S: -4.72
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4