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

• ChemBase ID: 470703
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)C)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H21N3O3/c1-23-13-22-18-11-15(7-8-19(18)23)20(25)24-9-3-6-17(12-24)14-4-2-5-16(10-14)21(26)27/h2,4-5,7-8,10-11,13,17H,3,6,9,12H2,1H3,(H,26,27)
• InChIKey: LVIUTINSDCYWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9728372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3867141
• LogD (pH = 7.4): -0.25686285
• Log P: 1.9607217
• Molar Refractivity: 102.7018 cm^3
• Polarizability: 39.631386 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