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

• ChemBase编号: 333576
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCCCC2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)C1CCCCCC1)C
• InChI: InChI=1S/C21H35N5O/c1-24(2)15-19-22-23-20(26(19)18-9-10-18)16-11-13-25(14-12-16)21(27)17-7-5-3-4-6-8-17/h16-18H,3-15H2,1-2H3
• InChIKey: SSJGEOMWAWLGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1-cycloheptanecarbonylpiperidin-4-yl)-4-cyclopropyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(1-cycloheptanecarbonylpiperidin-4-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: ({5-[1-(cycloheptylcarbonyl)piperidin-4-yl]-4-cyclopropyl-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): 0.9631891
• LogD (pH = 7.4): 1.9425783
• Log P: 1.9927838
• 摩尔折射率: 109.448 cm^3
• 极化性: 41.717945 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: 2.23
• LOG S: -3.83
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5