2-(4-methoxy-3-methylphenyl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

• ChemBase编号: 393655
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(N2CCC(CC2)OCc2cnccc2)C(=O)O)cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(N1CCC(CC1)OCc1cccnc1)C(=O)O
• InChI: InChI=1S/C21H26N2O4/c1-15-12-17(5-6-19(15)26-2)20(21(24)25)23-10-7-18(8-11-23)27-14-16-4-3-9-22-13-16/h3-6,9,12-13,18,20H,7-8,10-11,14H2,1-2H3,(H,24,25)
• InChIKey: UVMRKRQUXRNRBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2309307
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3553589
• LogD (pH = 7.4): -0.30727002
• Log P: -0.30510244
• 摩尔折射率: 102.8662 cm^3
• 极化性: 40.03315 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