ethyl 4-[3-(3-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 594271
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)OCC)CCC(N2CC(C(=O)c3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C21H30N2O4/c1-3-27-21(25)22-12-9-18(10-13-22)23-11-5-7-17(15-23)20(24)16-6-4-8-19(14-16)26-2/h4,6,8,14,17-18H,3,5,7,9-13,15H2,1-2H3
• InChIKey: DQFNCFJNSIFTMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.350403
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.54809904
• LogD (pH = 7.4): 1.2166582
• Log P: 2.245555
• 摩尔折射率: 104.5908 cm^3
• 极化性: 40.655575 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.48
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3