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

• ChemBase编号: 755546
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(c2c(OC)cccc2)C(=O)O)CCC(CC1)OCc1cnccc1
• Canonical SMILES: COc1ccccc1C(N1CCC(CC1)OCc1cccnc1)C(=O)O
• InChI: InChI=1S/C20H24N2O4/c1-25-18-7-3-2-6-17(18)19(20(23)24)22-11-8-16(9-12-22)26-14-15-5-4-10-21-13-15/h2-7,10,13,16,19H,8-9,11-12,14H2,1H3,(H,23,24)
• InChIKey: JUBIBUWQKNGXTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1455868
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.867972
• LogD (pH = 7.4): -0.824254
• Log P: -0.8194441
• 摩尔折射率: 97.825 cm^3
• 极化性: 38.26964 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: 2.26
• LOG S: -4.5
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7