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

• ChemBase编号: 378247
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: C1(CN(C(=O)c2cc[n+]([O-])cc2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc[n+](cc1)[O-])Cc1cccc(c1)OC
• InChI: InChI=1S/C22H26N2O5/c1-3-29-21(26)22(15-17-6-4-7-19(14-17)28-2)10-5-11-23(16-22)20(25)18-8-12-24(27)13-9-18/h4,6-9,12-14H,3,5,10-11,15-16H2,1-2H3
• InChIKey: AAMCXXZMTKKZFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5018405
• LogD (pH = 7.4): 1.5018446
• Log P: 1.5018446
• 摩尔折射率: 109.491 cm^3
• 极化性: 41.47424 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: 2.07
• LOG S: -3.02
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4