4-({1-[1-(ethoxycarbonyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 613570
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C2CCN(C(=O)OCC)CC2)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H28N2O4/c1-2-26-20(25)21-11-8-18(9-12-21)22-10-7-16(14-22)13-15-3-5-17(6-4-15)19(23)24/h3-6,16,18H,2,7-14H2,1H3,(H,23,24)
• InChIKey: JPKOZJVSAQUKKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[1-(ethoxycarbonyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[1-(ethoxycarbonyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-({1-[1-(ethoxycarbonyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0462966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31603932
• LogD (pH = 7.4): -0.30506602
• Log P: -0.304514
• 摩尔折射率: 100.0474 cm^3
• 极化性: 38.498993 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: 3.1
• LOG S: -4.48
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6