3-{1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 742439
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N3O3/c26-21(11-10-20-23-18-8-1-2-9-19(18)24-20)25-12-4-7-17(14-25)15-5-3-6-16(13-15)22(27)28/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2,(H,23,24)(H,27,28)
• InChIKey: CPFKNSUNBYAVOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.021575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3155512
• LogD (pH = 7.4): -0.17540109
• Log P: 1.5140864
• Molar Refractivity: 105.8829 cm^3
• Polarizability: 41.769146 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.55
• LOG S: -4.98
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5