N-(2-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-5-yl)acetamide

• ChemBase编号: 759334
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: N1(C(CN(Cc2nc3c(c(NC(=O)C)ccc3)cc2)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C25H36N4O2/c1-19(31)26-24-8-5-9-25-23(24)11-10-21(27-25)17-28-13-14-29(22(18-28)12-15-30)16-20-6-3-2-4-7-20/h5,8-11,20,22,30H,2-4,6-7,12-18H2,1H3,(H,26,31)
• InChIKey: PNMDALKBRJJUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-5-yl)acetamide
• IUPAC传统名: N-(2-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-5-yl)acetamide
• 别名: N-(2-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-5-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.530203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5246238
• LogD (pH = 7.4): 0.9409747
• Log P: 2.7825072
• 摩尔折射率: 125.4858 cm^3
• 极化性: 49.84247 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.17
• LOG S: -3.17
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7