ethyl 4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 319575
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: c1(C(=O)C2CN(C3CCN(C(=O)OCC)CC3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C23H34N2O4/c1-5-29-23(27)24-11-8-20(9-12-24)25-10-6-7-18(15-25)21(26)19-13-16(2)22(28-4)17(3)14-19/h13-14,18,20H,5-12,15H2,1-4H3
• InChIKey: IUUBWZAPFHIWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 3-(4-methoxy-3,5-dimethylbenzoyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

Provided by Chembridge

• Log P: 4.36
• LOG S: -4.84
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 114.6732 cm^3
• 极化性: 44.182938 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.73257
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40726224
• LogD (pH = 7.4): 2.1605773
• Log P: 3.2723978