2-(3-chloro-4-methoxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid

• ChemBase编号: 852223
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: C(=O)(N1CCCC1)C1CCN(C(c2cc(c(cc2)OC)Cl)C(=O)O)CC1
• Canonical SMILES: COc1ccc(cc1Cl)C(N1CCC(CC1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C19H25ClN2O4/c1-26-16-5-4-14(12-15(16)20)17(19(24)25)21-10-6-13(7-11-21)18(23)22-8-2-3-9-22/h4-5,12-13,17H,2-3,6-11H2,1H3,(H,24,25)
• InChIKey: KYZMZQMQSKVHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-methoxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (3-chloro-4-methoxyphenyl)[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• 别名: (3-chloro-4-methoxyphenyl)[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.225188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5527103
• LogD (pH = 7.4): -0.599548
• Log P: -0.55231106
• 摩尔折射率: 99.2371 cm^3
• 极化性: 38.66823 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -6.18
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5