2-(2-methoxy-5-methylphenyl)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]acetic acid

• ChemBase编号: 485427
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(N2CCC(CC2)OCc2ncccc2)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCC(CC1)OCc1ccccn1)C(=O)O)C
• InChI: InChI=1S/C21H26N2O4/c1-15-6-7-19(26-2)18(13-15)20(21(24)25)23-11-8-17(9-12-23)27-14-16-5-3-4-10-22-16/h3-7,10,13,17,20H,8-9,11-12,14H2,1-2H3,(H,24,25)
• InChIKey: XESNPIVYIINEDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0011864
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22911309
• LogD (pH = 7.4): -0.22840182
• Log P: -0.22290303
• 摩尔折射率: 102.344 cm^3
• 极化性: 40.033085 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.99
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7