N3-(5-methylpyridin-2-yl)-N1-[1-(propan-2-yl)piperidin-4-yl]propane-1,3-diamine

• ChemBase编号: 421691
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: N1(CCC(CC1)NCCCNc1ncc(cc1)C)C(C)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNC1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H30N4/c1-14(2)21-11-7-16(8-12-21)18-9-4-10-19-17-6-5-15(3)13-20-17/h5-6,13-14,16,18H,4,7-12H2,1-3H3,(H,19,20)
• InChIKey: WWFDYEHQIPPYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(5-methylpyridin-2-yl)-N1-[1-(propan-2-yl)piperidin-4-yl]propane-1,3-diamine
• IUPAC传统名: N1-(1-isopropylpiperidin-4-yl)-N3-(5-methylpyridin-2-yl)propane-1,3-diamine
• 别名: N-(1-isopropylpiperidin-4-yl)-N'-(5-methylpyridin-2-yl)propane-1,3-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.061525
• LogD (pH = 7.4): -1.8929142
• Log P: 1.8319758
• 摩尔折射率: 91.6579 cm^3
• 极化性: 34.940086 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: 2.46
• LOG S: -2.42
• 极化表面积: 40.19 Å^2
• 可自由旋转的化学键: 7