ethyl 1-(cyclohex-1-ene-1-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 421378
• 分子式: C23H31NO4
• 平均质量: 385.49654
• 单一同位素质量: 385.22530848
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)C1=CCCCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1=CCCCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H31NO4/c1-3-28-22(26)23(17-18-9-11-20(27-2)12-10-18)13-15-24(16-14-23)21(25)19-7-5-4-6-8-19/h7,9-12H,3-6,8,13-17H2,1-2H3
• InChIKey: WTZNNOGOGOHQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclohex-1-ene-1-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(cyclohex-1-ene-1-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(1-cyclohexen-1-ylcarbonyl)-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9334798
• LogD (pH = 7.4): 3.933482
• Log P: 3.9334822
• 摩尔折射率: 109.8972 cm^3
• 极化性: 42.58393 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.98
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4