3-[4-(ethoxycarbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 485839
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: C(=O)(c1c[n+]([O-])ccc1)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc[n+](c1)[O-])Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H26N2O5/c1-3-29-21(26)22(15-17-6-8-19(28-2)9-7-17)10-13-23(14-11-22)20(25)18-5-4-12-24(27)16-18/h4-9,12,16H,3,10-11,13-15H2,1-2H3
• InChIKey: DCCOBOHFYDLPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(ethoxycarbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[4-(ethoxycarbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[(1-oxido-3-pyridinyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3459345
• LogD (pH = 7.4): 1.3459371
• Log P: 1.3459373
• 摩尔折射率: 109.645 cm^3
• 极化性: 41.474922 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: -3.33
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4