N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)cycloheptanamine

• ChemBase编号: 346777
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(n(ccn1)C)CN(Cc1cnccc1)C1CCCCCC1
• Canonical SMILES: Cn1ccnc1CN(C1CCCCCC1)Cc1cccnc1
• InChI: InChI=1S/C18H26N4/c1-21-12-11-20-18(21)15-22(14-16-7-6-10-19-13-16)17-8-4-2-3-5-9-17/h6-7,10-13,17H,2-5,8-9,14-15H2,1H3
• InChIKey: WAEBPADMDXHEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)cycloheptanamine
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)cycloheptanamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)cycloheptanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.92670894
• LogD (pH = 7.4): 2.4727237
• Log P: 2.8436549
• 摩尔折射率: 89.8501 cm^3
• 极化性: 34.98024 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -1.36
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5