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

• ChemBase编号: 779505
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCC2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C19H31N5O/c1-22(2)13-17-20-21-18(24(17)16-7-8-16)14-9-11-23(12-10-14)19(25)15-5-3-4-6-15/h14-16H,3-13H2,1-2H3
• InChIKey: VUEOAJWODBESSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1-cyclopentanecarbonylpiperidin-4-yl)-4-cyclopropyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(1-cyclopentanecarbonylpiperidin-4-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: ({5-[1-(cyclopentylcarbonyl)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): 0.074053414
• LogD (pH = 7.4): 1.053441
• Log P: 1.1036464
• 摩尔折射率: 100.246 cm^3
• 极化性: 38.037746 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: 1.1
• LOG S: -2.66
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5