4-(1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 826835
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(cnc1)C(C)C)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1cncn1C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)22-13-20-10-18(22)12-21-9-3-4-17(11-21)15-5-7-16(8-6-15)19(23)24/h5-8,10,13-14,17H,3-4,9,11-12H2,1-2H3,(H,23,24)
• InChIKey: QKECGXAPTFOECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-{1-[(3-isopropylimidazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(1-isopropyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9140158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12069943
• LogD (pH = 7.4): 0.0890651
• Log P: 0.09058971
• 摩尔折射率: 95.4619 cm^3
• 极化性: 36.26732 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.62
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5