[3-(4-ethylphenyl)propyl](methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 671960
• 分子式: C18H24N2
• 平均质量: 268.39656
• 单一同位素质量: 268.19394878
• SMILES: n1cc(CN(CCCc2ccc(cc2)CC)C)ccc1
• Canonical SMILES: CCc1ccc(cc1)CCCN(Cc1cccnc1)C
• InChI: InChI=1S/C18H24N2/c1-3-16-8-10-17(11-9-16)7-5-13-20(2)15-18-6-4-12-19-14-18/h4,6,8-12,14H,3,5,7,13,15H2,1-2H3
• InChIKey: CZQBIMJGPGUBTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4-ethylphenyl)propyl](methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [3-(4-ethylphenyl)propyl](methyl)(pyridin-3-ylmethyl)amine
• 别名: 3-(4-ethylphenyl)-N-methyl-N-(3-pyridinylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9586275
• LogD (pH = 7.4): 2.5919414
• Log P: 4.1126633
• 摩尔折射率: 86.0546 cm^3
• 极化性: 33.36105 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: 3.98
• LOG S: -2.25
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7