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

• ChemBase编号: 504466
• 分子式: C17H31N5
• 平均质量: 305.46154
• 单一同位素质量: 305.25794602
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1Cc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C17H31N5/c1-3-15-6-4-5-11-22(15)13-17-20-19-16(21(17)2)12-14-7-9-18-10-8-14/h14-15,18H,3-13H2,1-2H3
• InChIKey: DJXAPZCTTIKKCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0220904
• LogD (pH = 7.4): -1.8765204
• Log P: 1.3372711
• 摩尔折射率: 92.5276 cm^3
• 极化性: 35.322926 Å^3
• 极化表面积: 45.98 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: 1
• Log P: 1.34
• LOG S: -1.57
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5