(butan-2-yl)(3-phenylprop-2-yn-1-yl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 748499
• 分子式: C19H22N2
• 平均质量: 278.39138
• 单一同位素质量: 278.17829871
• SMILES: C(#Cc1ccccc1)CN(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccncc1)CC#Cc1ccccc1)C
• InChI: InChI=1S/C19H22N2/c1-3-17(2)21(16-19-11-13-20-14-12-19)15-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,17H,3,15-16H2,1-2H3
• InChIKey: AUCKLNYIPMGTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)(3-phenylprop-2-yn-1-yl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: (3-phenylprop-2-yn-1-yl)(pyridin-4-ylmethyl)sec-butylamine
• 别名: N-(sec-butyl)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-yn-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6038306
• LogD (pH = 7.4): 3.3776174
• Log P: 4.1911926
• 摩尔折射率: 86.3797 cm^3
• 极化性: 34.25167 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 3.56
• LOG S: -1.97
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7