4-[4-(ethoxycarbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 501961
• 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)(Cc2ccc(cc2)OC)CC1)c1cc[n+]([O-])cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc[n+](cc1)[O-])Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H26N2O5/c1-3-29-21(26)22(16-17-4-6-19(28-2)7-5-17)10-14-23(15-11-22)20(25)18-8-12-24(27)13-9-18/h4-9,12-13H,3,10-11,14-16H2,1-2H3
• InChIKey: ILTZNYRYCUUOEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.345933
• LogD (pH = 7.4): 1.3459371
• Log P: 1.3459373
• 摩尔折射率: 109.645 cm^3
• 极化性: 41.474228 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.09
• LOG S: -3.35
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4