4-[4-(ethoxycarbonyl)-4-(2-phenoxyethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 350181
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)c1cc[n+]([O-])cc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C22H26N2O5/c1-2-28-21(26)22(12-17-29-19-6-4-3-5-7-19)10-15-23(16-11-22)20(25)18-8-13-24(27)14-9-18/h3-9,13-14H,2,10-12,15-17H2,1H3
• InChIKey: LANHUCQJHKXOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(ethoxycarbonyl)-4-(2-phenoxyethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[4-(ethoxycarbonyl)-4-(2-phenoxyethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: ethyl 1-(1-oxidoisonicotinoyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2672733
• LogD (pH = 7.4): 1.2672775
• Log P: 1.2672775
• 摩尔折射率: 109.2754 cm^3
• 极化性: 41.476887 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -4.37
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6