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

• ChemBase编号: 376205
• 分子式: C21H23ClN2O4
• 平均质量: 402.87132
• 单一同位素质量: 402.13463491
• SMILES: C1(CN(C(=O)c2c[n+]([O-])ccc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc[n+](c1)[O-])Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN2O4/c1-2-28-20(26)21(13-16-6-3-8-18(22)12-16)9-5-10-23(15-21)19(25)17-7-4-11-24(27)14-17/h3-4,6-8,11-12,14H,2,5,9-10,13,15H2,1H3
• InChIKey: UOOMKNQNWAHJEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.263558
• LogD (pH = 7.4): 2.2635605
• Log P: 2.2635605
• 摩尔折射率: 107.8326 cm^3
• 极化性: 40.838898 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: 2.87
• LOG S: -3.72
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 4