{[1-(1-cycloheptanecarbonylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}dimethylamine

• ChemBase编号: 765745
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1n(cc(n1)CN(C)C)C1CCN(C(=O)C2CCCCCC2)CC1
• Canonical SMILES: CN(Cc1nnn(c1)C1CCN(CC1)C(=O)C1CCCCCC1)C
• InChI: InChI=1S/C18H31N5O/c1-21(2)13-16-14-23(20-19-16)17-9-11-22(12-10-17)18(24)15-7-5-3-4-6-8-15/h14-15,17H,3-13H2,1-2H3
• InChIKey: BIGREGYJHCTEMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(1-cycloheptanecarbonylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}dimethylamine
• IUPAC传统名: {[1-(1-cycloheptanecarbonylpiperidin-4-yl)-1,2,3-triazol-4-yl]methyl}dimethylamine
• 别名: ({1-[1-(cycloheptylcarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4671773
• LogD (pH = 7.4): 1.7419413
• Log P: 1.8548701
• 摩尔折射率: 106.8644 cm^3
• 极化性: 36.999584 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.1
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4