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

• ChemBase编号: 539433
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: Cn1c(nnc1CC1CCNCC1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H30N6/c1-25-19(13-16-7-10-21-11-8-16)23-24-20(25)15-26-12-3-2-6-18(26)17-5-4-9-22-14-17/h4-5,9,14,16,18,21H,2-3,6-8,10-13,15H2,1H3
• InChIKey: BZONGGCGMSZSKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3141403
• LogD (pH = 7.4): -1.8621845
• Log P: 0.9647414
• 摩尔折射率: 105.7107 cm^3
• 极化性: 40.332302 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: 0.05
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5