ethyl 4-(2-methoxyethyl)-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate

• ChemBase编号: 550244
• 分子式: C21H31NO7
• 平均质量: 409.47334
• 单一同位素质量: 409.21005234
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)N1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)C(=O)c1cc(OC)c(c(c1)OC)OC)C(=O)OCC
• InChI: InChI=1S/C21H31NO7/c1-6-29-20(24)21(9-12-25-2)7-10-22(11-8-21)19(23)15-13-16(26-3)18(28-5)17(14-15)27-4/h13-14H,6-12H2,1-5H3
• InChIKey: KSAWECZERQQDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-(3,4,5-trimethoxybenzoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5810678
• LogD (pH = 7.4): 1.5810679
• Log P: 1.5810679
• 摩尔折射率: 108.0009 cm^3
• 极化性: 41.778057 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.66
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 4