(6-methylhept-5-en-2-yl)[3-(pyridin-2-yl)propyl]amine

• ChemBase编号: 787557
• 分子式: C16H26N2
• 平均质量: 246.39104
• 单一同位素质量: 246.20959884
• SMILES: n1c(CCCNC(CCC=C(C)C)C)cccc1
• Canonical SMILES: CC(CCC=C(C)C)NCCCc1ccccn1
• InChI: InChI=1S/C16H26N2/c1-14(2)8-6-9-15(3)17-13-7-11-16-10-4-5-12-18-16/h4-5,8,10,12,15,17H,6-7,9,11,13H2,1-3H3
• InChIKey: ZLPRKPQZCJMINH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-methylhept-5-en-2-yl)[3-(pyridin-2-yl)propyl]amine
• IUPAC传统名: (6-methylhept-5-en-2-yl)[3-(pyridin-2-yl)propyl]amine
• 别名: (1,5-dimethyl-4-hexen-1-yl)[3-(2-pyridinyl)propyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.18869719
• LogD (pH = 7.4): 0.56118923
• Log P: 3.4321191
• 摩尔折射率: 78.9743 cm^3
• 极化性: 30.96226 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -1.53
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 8