methyl[3-(1-methyl-1H-imidazol-2-yl)propyl](2-phenylpropyl)amine

• ChemBase编号: 641580
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: n1(c(ncc1)CCCN(CC(c1ccccc1)C)C)C
• Canonical SMILES: CN(CC(c1ccccc1)C)CCCc1nccn1C
• InChI: InChI=1S/C17H25N3/c1-15(16-8-5-4-6-9-16)14-19(2)12-7-10-17-18-11-13-20(17)3/h4-6,8-9,11,13,15H,7,10,12,14H2,1-3H3
• InChIKey: HLHSMTGODBOYFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl](2-phenylpropyl)amine
• IUPAC传统名: methyl[3-(1-methylimidazol-2-yl)propyl](2-phenylpropyl)amine
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-phenylpropan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.3572036
• LogD (pH = 7.4): 0.32381746
• Log P: 2.9967961
• 摩尔折射率: 85.0728 cm^3
• 极化性: 32.79632 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: 2.66
• LOG S: -2.44
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7