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

• ChemBase编号: 726867
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(n(CC2(CCN(CC2)C)c2ccccc2)ccn1)c1c(C(=O)O)cccc1
• Canonical SMILES: CN1CCC(CC1)(Cn1ccnc1c1ccccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-25-14-11-23(12-15-25,18-7-3-2-4-8-18)17-26-16-13-24-21(26)19-9-5-6-10-20(19)22(27)28/h2-10,13,16H,11-12,14-15,17H2,1H3,(H,27,28)
• InChIKey: WGRJVOYSLAOTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 2-{1-[(1-methyl-4-phenylpiperidin-4-yl)methyl]imidazol-2-yl}benzoic acid
• 别名: 2-{1-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.0158317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4829622
• LogD (pH = 7.4): 1.0152752
• Log P: 1.0114295
• 摩尔折射率: 121.0295 cm^3
• 极化性: 42.873295 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: 2.78
• LOG S: -4.31
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5