2-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 737843
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(N(CC2CCCCC2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H35N3O2/c1-16-12-22-20(17(2)21(16)26)15-23-9-10-24(19(14-23)8-11-25)13-18-6-4-3-5-7-18/h12,18-19,25H,3-11,13-15H2,1-2H3,(H,22,26)
• InChIKey: MORQMPFWTCFFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.834317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.71966803
• LogD (pH = 7.4): 0.97973907
• Log P: 2.3197896
• 摩尔折射率: 108.0432 cm^3
• 极化性: 41.621254 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.6
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 6