2-(2,6-dimethoxy-4-methylphenyl)-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 633657
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: c1(c(cc(cc1OC)C)OC)C(N1CCC(N2CCCC2)CC1)C(=O)O
• Canonical SMILES: COc1cc(C)cc(c1C(C(=O)O)N1CCC(CC1)N1CCCC1)OC
• InChI: InChI=1S/C20H30N2O4/c1-14-12-16(25-2)18(17(13-14)26-3)19(20(23)24)22-10-6-15(7-11-22)21-8-4-5-9-21/h12-13,15,19H,4-11H2,1-3H3,(H,23,24)
• InChIKey: PICFHICDPCRAEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxy-4-methylphenyl)-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2,6-dimethoxy-4-methylphenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]acetic acid
• 别名: (2,6-dimethoxy-4-methylphenyl)(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.485797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7575227
• LogD (pH = 7.4): -0.58221257
• Log P: -0.51528937
• 摩尔折射率: 101.3903 cm^3
• 极化性: 39.49182 Å^3
• 极化表面积: 62.24 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: 2.81
• LOG S: -6.31
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6