3-{1-[(1-benzyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 784130
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: n1(c(CN2CC(c3cc(C(=O)O)ccc3)CCC2)cnc1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1cncn1Cc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-23(28)20-9-4-8-19(12-20)21-10-5-11-25(15-21)16-22-13-24-17-26(22)14-18-6-2-1-3-7-18/h1-4,6-9,12-13,17,21H,5,10-11,14-16H2,(H,27,28)
• InChIKey: JLTLYGUXRYPGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1-benzyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[(3-benzylimidazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(1-benzyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7788212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86145663
• LogD (pH = 7.4): 1.0709517
• Log P: 1.0758001
• Molar Refractivity: 110.9071 cm^3
• Polarizability: 42.183243 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.22
• LOG S: -4.69
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6