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

• ChemBase ID: 406757
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H19N3O3/c24-19(15-4-5-17-18(10-15)22-12-21-17)23-7-6-14(11-23)8-13-2-1-3-16(9-13)20(25)26/h1-5,9-10,12,14H,6-8,11H2,(H,21,22)(H,25,26)
• InChIKey: UTICJKLOKTZJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9942577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1843292
• LogD (pH = 7.4): -0.4482467
• Log P: 1.6930995
• Molar Refractivity: 97.8051 cm^3
• Polarizability: 37.87114 Å^3
• Polar Surface Area: 86.29 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: 1.75
• LOG S: -3.24
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4