2-[4-(3-cyanophenyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase编号: 496900
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(C(N2CCC(c3cc(C#N)ccc3)CC2)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCC(CC1)c1cccc(c1)C#N)C(=O)O)C
• InChI: InChI=1S/C22H24N2O3/c1-15-6-7-20(27-2)19(12-15)21(22(25)26)24-10-8-17(9-11-24)18-5-3-4-16(13-18)14-23/h3-7,12-13,17,21H,8-11H2,1-2H3,(H,25,26)
• InChIKey: ZETWJVXDAABZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyanophenyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC传统名: [4-(3-cyanophenyl)piperidin-1-yl](2-methoxy-5-methylphenyl)acetic acid
• 别名: [4-(3-cyanophenyl)piperidin-1-yl](2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.0802581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3572103
• LogD (pH = 7.4): 1.3532177
• Log P: 1.3572158
• 摩尔折射率: 104.4422 cm^3
• 极化性: 40.1491 Å^3
• 极化表面积: 73.56 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.8
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 5