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

• ChemBase编号: 555922
• 分子式: C17H34N6
• 平均质量: 322.49206
• 单一同位素质量: 322.28449512
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(Cc1nnc(n1C)CC1CCNCC1)C)CC
• InChI: InChI=1S/C17H34N6/c1-5-23(6-2)12-11-21(3)14-17-20-19-16(22(17)4)13-15-7-9-18-10-8-15/h15,18H,5-14H2,1-4H3
• InChIKey: LDHNPUNRYIYGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(diethylamino)ethyl](methyl){[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [2-(diethylamino)ethyl](methyl){[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: N,N-diethyl-N'-methyl-N'-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.369704
• LogD (pH = 7.4): -4.735941
• Log P: 0.28006795
• 摩尔折射率: 98.9591 cm^3
• 极化性: 37.58029 Å^3
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.07
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 9