4-[3-(ethoxycarbonyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 489250
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C1(CN(C(=O)c2cc[n+]([O-])cc2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc[n+](cc1)[O-])Cc1ccccc1C
• InChI: InChI=1S/C22H26N2O4/c1-3-28-21(26)22(15-19-8-5-4-7-17(19)2)11-6-12-23(16-22)20(25)18-9-13-24(27)14-10-18/h4-5,7-10,13-14H,3,6,11-12,15-16H2,1-2H3
• InChIKey: HVLYYBINIQJLEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(ethoxycarbonyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[3-(ethoxycarbonyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: ethyl 3-(2-methylbenzyl)-1-(1-oxidoisonicotinoyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.172933
• LogD (pH = 7.4): 2.1729374
• Log P: 2.1729374
• 摩尔折射率: 108.069 cm^3
• 极化性: 40.70229 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: 2.6
• LOG S: -3.71
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 4