3-[1-(1-methylpiperidin-4-yl)-5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 743478
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1n(c(nc1c1cnccc1)Cc1cnccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1Cc1cccnc1)c1cccnc1
• InChI: InChI=1S/C19H22N6/c1-24-10-6-17(7-11-24)25-18(12-15-4-2-8-20-13-15)22-19(23-25)16-5-3-9-21-14-16/h2-5,8-9,13-14,17H,6-7,10-12H2,1H3
• InChIKey: YGWNHAXDWGXVIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7288604
• LogD (pH = 7.4): 0.14279442
• Log P: 1.6092452
• 摩尔折射率: 119.8465 cm^3
• 极化性: 37.86322 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -0.73
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4