ethyl 4-[1-(2-acetylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 476771
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C(=O)(N1CC(N2CCN(C(=O)OCC)CC2)CCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C21H29N3O4/c1-3-28-21(27)23-13-11-22(12-14-23)17-7-6-10-24(15-17)20(26)19-9-5-4-8-18(19)16(2)25/h4-5,8-9,17H,3,6-7,10-15H2,1-2H3
• InChIKey: SDOWYORZILMAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2-acetylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2-acetylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(2-acetylbenzoyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.479616
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8925304
• LogD (pH = 7.4): 1.3526376
• Log P: 1.3632078
• 摩尔折射率: 107.2564 cm^3
• 极化性: 40.98793 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.93
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3