(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 773602
• 分子式: C18H18N2
• 平均质量: 262.34892
• 单一同位素质量: 262.14699859
• SMILES: C(#Cc1ccccc1)CN(Cc1cnccc1)CC=C
• Canonical SMILES: C=CCN(Cc1cccnc1)CC#Cc1ccccc1
• InChI: InChI=1S/C18H18N2/c1-2-13-20(16-18-10-6-12-19-15-18)14-7-11-17-8-4-3-5-9-17/h2-6,8-10,12,15H,1,13-14,16H2
• InChIKey: LPDDIBWREKWPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: (3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)(pyridin-3-ylmethyl)amine
• 别名: N-(3-phenylprop-2-yn-1-yl)-N-(pyridin-3-ylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2744024
• LogD (pH = 7.4): 3.5219314
• Log P: 3.626537
• 摩尔折射率: 81.851 cm^3
• 极化性: 32.173862 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: 2.97
• LOG S: -1.34
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7