2-(5-chloro-2-methoxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid

• ChemBase编号: 675746
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: c1(C(N2CCC(C(=O)N3CCCC3)CC2)C(=O)O)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCC(CC1)C(=O)N1CCCC1)C(=O)O)Cl
• InChI: InChI=1S/C19H25ClN2O4/c1-26-16-5-4-14(20)12-15(16)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: WVNNJFOIQYVURB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-methoxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (5-chloro-2-methoxyphenyl)[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• 别名: (5-chloro-2-methoxyphenyl)[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2292899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5496864
• LogD (pH = 7.4): -0.6133677
• Log P: -0.5491119
• 摩尔折射率: 99.2371 cm^3
• 极化性: 38.642647 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: 2.65
• LOG S: -6.31
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5