ethyl 1-(3-methoxybenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 592928
• 分子式: C24H29NO4
• 平均质量: 395.49136
• 单一同位素质量: 395.20965841
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C24H29NO4/c1-3-29-23(27)24(13-12-19-8-5-4-6-9-19)14-16-25(17-15-24)22(26)20-10-7-11-21(18-20)28-2/h4-11,18H,3,12-17H2,1-2H3
• InChIKey: XYEWZVLSBUUWLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-methoxybenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-methoxybenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(3-methoxybenzoyl)-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): 4.2683353
• LogD (pH = 7.4): 4.2683353
• Log P: 4.2683353
• 摩尔折射率: 113.0906 cm^3
• 极化性: 43.721966 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: 3.87
• LOG S: -5.14
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5