N-[1-(cyclohexylmethyl)piperidin-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 624693
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C19H31N5O/c25-19(18-22-21-17-10-4-5-12-24(17)18)20-16-9-6-11-23(14-16)13-15-7-2-1-3-8-15/h15-16H,1-14H2,(H,20,25)
• InChIKey: WMLBLXYOWVHELS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.904598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2384703
• LogD (pH = 7.4): 0.35455197
• Log P: 1.9629902
• 摩尔折射率: 100.4903 cm^3
• 极化性: 37.761932 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.07
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4