ethyl 1-(1-ethylpiperidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 490761
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)C1N(CC)CCCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1CCCCN1CC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H36N2O4/c1-4-25-15-7-6-8-21(25)22(27)26-16-13-24(14-17-26,23(28)30-5-2)18-19-9-11-20(29-3)12-10-19/h9-12,21H,4-8,13-18H2,1-3H3
• InChIKey: AVLAVVRMBHHQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-ethylpiperidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1-ethylpiperidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(1-ethyl-2-piperidinyl)carbonyl]-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61282384
• LogD (pH = 7.4): 2.3866394
• Log P: 3.280221
• 摩尔折射率: 117.884 cm^3
• 极化性: 46.19446 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -1.83
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4