3-{4-[(2-chlorophenyl)methyl]-4-(ethoxycarbonyl)piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 568085
• 分子式: C21H23ClN2O4
• 平均质量: 402.87132
• 单一同位素质量: 402.13463491
• SMILES: C(=O)(c1c[n+]([O-])ccc1)N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc[n+](c1)[O-])Cc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN2O4/c1-2-28-20(26)21(14-16-6-3-4-8-18(16)22)9-12-23(13-10-21)19(25)17-7-5-11-24(27)15-17/h3-8,11,15H,2,9-10,12-14H2,1H3
• InChIKey: JDWLFTXMDQNBRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-chlorophenyl)methyl]-4-(ethoxycarbonyl)piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{4-[(2-chlorophenyl)methyl]-4-(ethoxycarbonyl)piperidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: ethyl 4-(2-chlorobenzyl)-1-[(1-oxido-3-pyridinyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1076505
• LogD (pH = 7.4): 2.1076531
• Log P: 2.1076531
• 摩尔折射率: 107.9866 cm^3
• 极化性: 40.841293 Å^3
• 极化表面积: 73.55 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: 0
• Log P: 1.89
• LOG S: -4.39
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 4