4-(4-cyclohexylpiperazine-1-carbonyl)-6-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 684073
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(C(=O)N2CCN(CC2)C2CCCCC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C18H27N3O2/c1-2-15-12-14(13-17(22)19-15)18(23)21-10-8-20(9-11-21)16-6-4-3-5-7-16/h12-13,16H,2-11H2,1H3,(H,19,22)
• InChIKey: ODKYQEXYFZNRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclohexylpiperazine-1-carbonyl)-6-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-(4-cyclohexylpiperazine-1-carbonyl)-6-ethyl-1H-pyridin-2-one
• 别名: 4-[(4-cyclohexylpiperazin-1-yl)carbonyl]-6-ethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.938785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2061756
• LogD (pH = 7.4): 0.5674882
• Log P: 1.4633105
• 摩尔折射率: 93.0675 cm^3
• 极化性: 35.156563 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.88
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3