ethyl 1-{[4-(methoxycarbonyl)phenyl]methyl}-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 467135
• 分子式: C25H31NO4
• 平均质量: 409.51794
• 单一同位素质量: 409.22530848
• SMILES: C1(C(=O)OCC)(CCc2ccccc2)CCN(Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(cc1)C(=O)OC)CCc1ccccc1
• InChI: InChI=1S/C25H31NO4/c1-3-30-24(28)25(14-13-20-7-5-4-6-8-20)15-17-26(18-16-25)19-21-9-11-22(12-10-21)23(27)29-2/h4-12H,3,13-19H2,1-2H3
• InChIKey: GEWQWLISUQJRMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-(methoxycarbonyl)phenyl]methyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[4-(methoxycarbonyl)phenyl]methyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[4-(methoxycarbonyl)benzyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5891745
• LogD (pH = 7.4): 4.355141
• Log P: 5.072888
• 摩尔折射率: 118.3236 cm^3
• 极化性: 46.1589 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.99
• LOG S: -5.04
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7