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

• ChemBase编号: 704391
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1nc(cn1CC1CN(C(=O)C2CCCCCC2)CCC1)CN(C)C
• Canonical SMILES: CN(Cc1nnn(c1)CC1CCCN(C1)C(=O)C1CCCCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-22(2)14-18-15-24(21-20-18)13-16-8-7-11-23(12-16)19(25)17-9-5-3-4-6-10-17/h15-17H,3-14H2,1-2H3
• InChIKey: MFTXUAKOSCMVBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9663229
• LogD (pH = 7.4): 2.243373
• Log P: 2.3570275
• 摩尔折射率: 111.5836 cm^3
• 极化性: 38.84004 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.73
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5