methyl(4-methyl-1-phenylpentyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 341033
• 分子式: C18H27N3
• 平均质量: 285.42708
• 单一同位素质量: 285.22049788
• SMILES: c1(n(ccn1)C)CN(C(CCC(C)C)c1ccccc1)C
• Canonical SMILES: CC(CCC(N(Cc1nccn1C)C)c1ccccc1)C
• InChI: InChI=1S/C18H27N3/c1-15(2)10-11-17(16-8-6-5-7-9-16)21(4)14-18-19-12-13-20(18)3/h5-9,12-13,15,17H,10-11,14H2,1-4H3
• InChIKey: FFUNADXGIAHACW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(4-methyl-1-phenylpentyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: methyl(4-methyl-1-phenylpentyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: N,4-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenylpentan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0625386
• LogD (pH = 7.4): 3.5882316
• Log P: 3.932742
• 摩尔折射率: 89.0852 cm^3
• 极化性: 34.798607 Å^3
• 极化表面积: 21.06 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: 3.88
• LOG S: -3.59
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7