ethyl 4-{4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]benzoyl}piperazine-1-carboxylate

• ChemBase编号: 754116
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(N3CC(O)CCC3)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C24H36N4O4/c1-2-32-24(31)27-16-14-26(15-17-27)23(30)19-5-7-20(8-6-19)25-12-9-21(10-13-25)28-11-3-4-22(29)18-28/h5-8,21-22,29H,2-4,9-18H2,1H3
• InChIKey: KBNFUCKPMKFILP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]benzoyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]benzoyl}piperazine-1-carboxylate
• 别名: ethyl 4-[4-(3-hydroxy-1,4'-bipiperidin-1'-yl)benzoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.885977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.130852
• LogD (pH = 7.4): -0.78249735
• Log P: 1.2316637
• 摩尔折射率: 125.0065 cm^3
• 极化性: 47.488132 Å^3
• 极化表面积: 76.56 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: 1
• Log P: 2.47
• LOG S: -5.06
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 3