4-(cyclohexylmethyl)-3-{2-oxo-2-[4-(piperidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 571483
• 分子式: C23H40N4O2
• 平均质量: 404.5893
• 单一同位素质量: 404.31512654
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)N1CCCCC1)CC1CCCCC1
• InChI: InChI=1S/C23H40N4O2/c28-22(26-14-9-20(10-15-26)25-12-5-2-6-13-25)17-21-23(29)24-11-16-27(21)18-19-7-3-1-4-8-19/h19-21H,1-18H2,(H,24,29)
• InChIKey: ZMBZFFYNKJQCFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-3-{2-oxo-2-[4-(piperidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-(cyclohexylmethyl)-3-{2-oxo-2-[4-(piperidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one
• 别名: 3-[2-(1,4'-bipiperidin-1'-yl)-2-oxoethyl]-4-(cyclohexylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.288687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1110277
• LogD (pH = 7.4): -1.2039202
• Log P: 1.4721787
• 摩尔折射率: 116.3056 cm^3
• 极化性: 45.64523 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 3.05
• LOG S: -1.43
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5