4-[1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 599318
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H21N3O3/c1-23-13-22-18-11-16(8-9-19(18)23)20(25)24-10-2-3-17(12-24)14-4-6-15(7-5-14)21(26)27/h4-9,11,13,17H,2-3,10,12H2,1H3,(H,26,27)
• InChIKey: PWNVGHLWDGMCIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(1-methyl-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-{1-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.995216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.404857
• LogD (pH = 7.4): -0.2439571
• Log P: 1.9683089
• Molar Refractivity: 102.7018 cm^3
• Polarizability: 39.631348 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.47
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3