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

• ChemBase编号: 851856
• 分子式: C15H27N3
• 平均质量: 249.39498
• 单一同位素质量: 249.22049788
• SMILES: n1(c(ncc1)CCCN(CC1CCCCC1)C)C
• Canonical SMILES: CN(CC1CCCCC1)CCCc1nccn1C
• InChI: InChI=1S/C15H27N3/c1-17(13-14-7-4-3-5-8-14)11-6-9-15-16-10-12-18(15)2/h10,12,14H,3-9,11,13H2,1-2H3
• InChIKey: KTRUGQCFTFKKRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.6563824
• LogD (pH = 7.4): -0.21512952
• Log P: 2.7329724
• 摩尔折射率: 76.9786 cm^3
• 极化性: 29.894638 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.43
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6