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

• ChemBase ID: 614468
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2c(C(=O)O)cccc2)CCC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N3O2/c25-21(26)17-8-2-1-7-16(17)14-24-11-5-6-15(13-24)12-20-22-18-9-3-4-10-19(18)23-20/h1-4,7-10,15H,5-6,11-14H2,(H,22,23)(H,25,26)
• InChIKey: YALALDCDKKHNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2174504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28910202
• LogD (pH = 7.4): 0.77414966
• Log P: 0.77789026
• Molar Refractivity: 101.5024 cm^3
• Polarizability: 40.183617 Å^3
• Polar Surface Area: 69.22 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: 3.48
• LOG S: -4.72
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5