ethyl 1-(cyclohex-1-ene-1-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 441807
• 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)(CC1)CCOc1ccccc1)C1=CCCCC1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C23H31NO4/c1-2-27-22(26)23(15-18-28-20-11-7-4-8-12-20)13-16-24(17-14-23)21(25)19-9-5-3-6-10-19/h4,7-9,11-12H,2-3,5-6,10,13-18H2,1H3
• InChIKey: DOKMMEIKRGAVDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclohex-1-ene-1-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(cyclohex-1-ene-1-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(1-cyclohexen-1-ylcarbonyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8548203
• LogD (pH = 7.4): 3.8548224
• Log P: 3.8548224
• 摩尔折射率: 109.5276 cm^3
• 极化性: 42.586647 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.97
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6