ethyl 1-(2,5-dimethoxybenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 455504
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCc2ccccc2)c(ccc(c1)OC)OC
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)c1cc(OC)ccc1OC
• InChI: InChI=1S/C25H31NO5/c1-4-31-24(28)25(13-12-19-8-6-5-7-9-19)14-16-26(17-15-25)23(27)21-18-20(29-2)10-11-22(21)30-3/h5-11,18H,4,12-17H2,1-3H3
• InChIKey: QKRIAWDTCMCXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,5-dimethoxybenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,5-dimethoxybenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2,5-dimethoxybenzoyl)-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.110664
• LogD (pH = 7.4): 4.110664
• Log P: 4.110664
• 摩尔折射率: 119.5538 cm^3
• 极化性: 46.245197 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.42
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5