ethyl 4-[(4-methoxyphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 479522
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)c1cnccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cccnc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H26N2O4/c1-3-28-21(26)22(15-17-6-8-19(27-2)9-7-17)10-13-24(14-11-22)20(25)18-5-4-12-23-16-18/h4-9,12,16H,3,10-11,13-15H2,1-2H3
• InChIKey: ZNNDWMTYUCAHMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-(3-pyridinylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6011481
• LogD (pH = 7.4): 2.6060314
• Log P: 2.6060941
• 摩尔折射率: 106.3327 cm^3
• 极化性: 40.99122 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.76
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4