ethyl 4-(2-methoxyethyl)-1-[2-(3-methylphenyl)benzoyl]piperidine-4-carboxylate

• ChemBase编号: 373852
• 分子式: C25H31NO4
• 平均质量: 409.51794
• 单一同位素质量: 409.22530848
• SMILES: C(=O)(c1c(c2cc(ccc2)C)cccc1)N1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)C(=O)c1ccccc1c1cccc(c1)C)C(=O)OCC
• InChI: InChI=1S/C25H31NO4/c1-4-30-24(28)25(14-17-29-3)12-15-26(16-13-25)23(27)22-11-6-5-10-21(22)20-9-7-8-19(2)18-20/h5-11,18H,4,12-17H2,1-3H3
• InChIKey: WZTLZFDRKAILSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-[2-(3-methylphenyl)benzoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-[2-(3-methylphenyl)benzoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-[(3'-methyl-2-biphenylyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2147284
• LogD (pH = 7.4): 4.2147284
• Log P: 4.2147284
• 摩尔折射率: 118.7887 cm^3
• 极化性: 46.864468 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: -4.91
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5