4-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 456883
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O4/c26-20(11-13-25-19-6-2-1-5-18(19)23-22(25)29)24-12-3-4-17(14-24)15-7-9-16(10-8-15)21(27)28/h1-2,5-10,17H,3-4,11-14H2,(H,23,29)(H,27,28)
• InChIKey: AWCYLTVTMFLMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanoyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-{1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanoyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0672593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1075149
• LogD (pH = 7.4): -0.5666927
• Log P: 2.55254
• Molar Refractivity: 109.4751 cm^3
• Polarizability: 40.91111 Å^3
• Polar Surface Area: 89.95 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: 2.91
• LOG S: -4.55
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 5