4-(cyclohexylmethyl)-3-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 347050
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(=CC1)c1ccccc1)CC1CCCCC1
• InChI: InChI=1S/C24H33N3O2/c28-23(26-14-11-21(12-15-26)20-9-5-2-6-10-20)17-22-24(29)25-13-16-27(22)18-19-7-3-1-4-8-19/h2,5-6,9-11,19,22H,1,3-4,7-8,12-18H2,(H,25,29)
• InChIKey: DJXRRCHXRBYHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-3-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-(cyclohexylmethyl)-3-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(cyclohexylmethyl)-3-[2-oxo-2-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.301826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5524076
• LogD (pH = 7.4): 2.263943
• Log P: 2.755257
• 摩尔折射率: 116.1941 cm^3
• 极化性: 45.06816 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.39
• LOG S: -3.12
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5