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

• ChemBase编号: 589613
• 分子式: C20H37N5
• 平均质量: 347.54128
• 单一同位素质量: 347.30489621
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCCCCC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1CN(C)C)C1CCN(CC1)C1CCCCCCC1
• InChI: InChI=1S/C20H37N5/c1-4-25-19(16-23(2)3)21-22-20(25)17-12-14-24(15-13-17)18-10-8-6-5-7-9-11-18/h17-18H,4-16H2,1-3H3
• InChIKey: FBTJRNVVMMSOEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1-cyclooctylpiperidin-4-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(1-cyclooctylpiperidin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: 1-[5-(1-cyclooctylpiperidin-4-yl)-4-ethyl-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): -1.7445265
• LogD (pH = 7.4): 0.2033186
• Log P: 2.7874699
• 摩尔折射率: 107.1272 cm^3
• 极化性: 40.8533 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: 3.94
• LOG S: -4.09
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5