N1-[1-(2-methylpropyl)piperidin-4-yl]-N2-(3-methylpyridin-4-yl)ethane-1,2-diamine

• ChemBase编号: 828931
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: N1(CCC(CC1)NCCNc1c(cncc1)C)CC(C)C
• Canonical SMILES: CC(CN1CCC(CC1)NCCNc1ccncc1C)C
• InChI: InChI=1S/C17H30N4/c1-14(2)13-21-10-5-16(6-11-21)19-8-9-20-17-4-7-18-12-15(17)3/h4,7,12,14,16,19H,5-6,8-11,13H2,1-3H3,(H,18,20)
• InChIKey: MFYJWHIZRXXQDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-[1-(2-methylpropyl)piperidin-4-yl]-N2-(3-methylpyridin-4-yl)ethane-1,2-diamine
• IUPAC传统名: N1-[1-(2-methylpropyl)piperidin-4-yl]-N2-(3-methylpyridin-4-yl)ethane-1,2-diamine
• 别名: N-(1-isobutylpiperidin-4-yl)-N'-(3-methylpyridin-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.0353885
• LogD (pH = 7.4): -2.6608038
• Log P: 1.6484787
• 摩尔折射率: 91.0558 cm^3
• 极化性: 34.93656 Å^3
• 极化表面积: 40.19 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -2.79
• 极化表面积: 40.19 Å^2
• 可自由旋转的化学键: 7