2-(2-chloro-4-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase编号: 739322
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: C(=O)(N1CCCC1)C1CCN(Cc2cc(c(OC(C(=O)O)C)cc2)Cl)CC1
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1Cl)CN1CCC(CC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C20H27ClN2O4/c1-14(20(25)26)27-18-5-4-15(12-17(18)21)13-22-10-6-16(7-11-22)19(24)23-8-2-3-9-23/h4-5,12,14,16H,2-3,6-11,13H2,1H3,(H,25,26)
• InChIKey: CIUOBEKLNLYYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-chloro-4-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}phenoxy)propanoic acid
• 别名: 2-(2-chloro-4-{[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]methyl}phenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 2.9806757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20247388
• LogD (pH = 7.4): -0.35166156
• Log P: -0.20311925
• 摩尔折射率: 103.9857 cm^3
• 极化性: 40.502388 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.97
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6