ethyl({[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})(2-methylprop-2-en-1-yl)amine

• ChemBase编号: 860868
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN(CC(=C)C)CC
• Canonical SMILES: CCN(Cc1nnc(n1C)CC1CCNCC1)CC(=C)C
• InChI: InChI=1S/C16H29N5/c1-5-21(11-13(2)3)12-16-19-18-15(20(16)4)10-14-6-8-17-9-7-14/h14,17H,2,5-12H2,1,3-4H3
• InChIKey: PXEFWVRRJZYHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: ethyl({[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl})(2-methylprop-2-en-1-yl)amine
• 别名: N-ethyl-2-methyl-N-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6761262
• LogD (pH = 7.4): -1.9937354
• Log P: 0.87922657
• 摩尔折射率: 89.6361 cm^3
• 极化性: 33.972103 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.0
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 7