{[5-(1-cycloheptanecarbonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine

• ChemBase编号: 569508
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCCCC2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)C1CCCCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-22(2)14-17-20-21-18(23(17)3)15-10-12-24(13-11-15)19(25)16-8-6-4-5-7-9-16/h15-16H,4-14H2,1-3H3
• InChIKey: KILIXYSXCAWQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1-cycloheptanecarbonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(1-cycloheptanecarbonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: ({5-[1-(cycloheptylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48832408
• LogD (pH = 7.4): 1.4758798
• Log P: 1.5272192
• 摩尔折射率: 102.2368 cm^3
• 极化性: 38.76411 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: 2.25
• LOG S: -3.65
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4