1-ethyl-4-{4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]benzoyl}piperazine

• ChemBase编号: 732009
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(N3CCC(CC3)OC)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N1CCC(CC1)OC
• InChI: InChI=1S/C24H38N4O2/c1-3-25-16-18-28(19-17-25)24(29)20-4-6-21(7-5-20)26-12-8-22(9-13-26)27-14-10-23(30-2)11-15-27/h4-7,22-23H,3,8-19H2,1-2H3
• InChIKey: FHEKTJWHIOWFRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]benzoyl}piperazine
• IUPAC传统名: 1-ethyl-4-{4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]benzoyl}piperazine
• 别名: 1'-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-4-methoxy-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5208104
• LogD (pH = 7.4): -0.8196108
• Log P: 1.5712018
• 摩尔折射率: 124.0837 cm^3
• 极化性: 47.16464 Å^3
• 极化表面积: 39.26 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.15
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3