methyl[(1-methyl-1H-imidazol-2-yl)methyl]{[1-(piperidin-1-yl)cyclohexyl]methyl}amine

• ChemBase编号: 795641
• 分子式: C18H32N4
• 平均质量: 304.47348
• 单一同位素质量: 304.26269704
• SMILES: c1(n(ccn1)C)CN(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CN(CC1(CCCCC1)N1CCCCC1)Cc1nccn1C
• InChI: InChI=1S/C18H32N4/c1-20(15-17-19-11-14-21(17)2)16-18(9-5-3-6-10-18)22-12-7-4-8-13-22/h11,14H,3-10,12-13,15-16H2,1-2H3
• InChIKey: NDQZSMDJQRVCGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-2-yl)methyl]{[1-(piperidin-1-yl)cyclohexyl]methyl}amine
• IUPAC传统名: methyl[(1-methylimidazol-2-yl)methyl]{[1-(piperidin-1-yl)cyclohexyl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}methanamine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.14
• LOG S: -3.09
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): -1.2424114
• LogD (pH = 7.4): -0.22049195
• Log P: 2.685065
• 摩尔折射率: 92.8441 cm^3
• 极化性: 36.294994 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0