4-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 656206
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C22H29N3O2/c26-22(27)18-9-7-17(8-10-18)19-6-3-11-25(14-19)15-20-13-23-21(24-20)12-16-4-1-2-5-16/h7-10,13,16,19H,1-6,11-12,14-15H2,(H,23,24)(H,26,27)
• InChIKey: IHGGOEAVFUQUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-3-yl)benzoic acid
• Synonyms: 4-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.810822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1715417
• LogD (pH = 7.4): 1.1719397
• Log P: 1.1977081
• Molar Refractivity: 106.6151 cm^3
• Polarizability: 41.067146 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.37
• LOG S: -4.76
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6