4-{[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 496470
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN1CC(=O)NCC1)O
• Canonical SMILES: O=C1NCCN(C1)CC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C18H31N3O3/c22-16-13-20(12-9-19-16)14-18(24)8-4-10-21(17(18)23)11-7-15-5-2-1-3-6-15/h15,24H,1-14H2,(H,19,22)
• InChIKey: LBJPJPFFBSTXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-2-one
• 别名: 4-{[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.433296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55682784
• LogD (pH = 7.4): 0.46054155
• Log P: 0.516262
• 摩尔折射率: 92.4891 cm^3
• 极化性: 36.27835 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.96
• LOG S: -2.48
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5