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

• ChemBase编号: 386875
• 分子式: C21H37N5
• 平均质量: 359.55198
• 单一同位素质量: 359.30489621
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCCCCC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C1CCCCCCC1)C
• InChI: InChI=1S/C21H37N5/c1-24(2)16-20-22-23-21(26(20)19-10-11-19)17-12-14-25(15-13-17)18-8-6-4-3-5-7-9-18/h17-19H,3-16H2,1-2H3
• InChIKey: RSLUJQXRTAITGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1-cyclooctylpiperidin-4-yl)-4-cyclopropyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(1-cyclooctylpiperidin-4-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: 1-[5-(1-cyclooctylpiperidin-4-yl)-4-cyclopropyl-4H-1,2,4-triazol-3-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): -1.6306496
• LogD (pH = 7.4): 0.31480372
• Log P: 2.8962264
• 摩尔折射率: 109.5898 cm^3
• 极化性: 41.96414 Å^3
• 极化表面积: 37.19 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: 3.39
• LOG S: -3.71
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5