2-(2,3-dimethoxy-5-methylphenyl)-2-[4-(pyridin-4-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 341394
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(N2CCC(CC2)c2ccncc2)C(=O)O)c(c(cc(c1)C)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1C(N1CCC(CC1)c1ccncc1)C(=O)O)C
• InChI: InChI=1S/C21H26N2O4/c1-14-12-17(20(27-3)18(13-14)26-2)19(21(24)25)23-10-6-16(7-11-23)15-4-8-22-9-5-15/h4-5,8-9,12-13,16,19H,6-7,10-11H2,1-3H3,(H,24,25)
• InChIKey: SBHGHFYQMWNRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxy-5-methylphenyl)-2-[4-(pyridin-4-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2,3-dimethoxy-5-methylphenyl)[4-(pyridin-4-yl)piperidin-1-yl]acetic acid
• 别名: (2,3-dimethoxy-5-methylphenyl)(4-pyridin-4-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1979957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.11095644
• LogD (pH = 7.4): 0.118335694
• Log P: 0.11746554
• 摩尔折射率: 103.0269 cm^3
• 极化性: 39.944187 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.72
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6