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

• ChemBase编号: 688271
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NC1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)NC(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C17H26N6O3/c24-16(15-20-19-14-3-1-2-6-23(14)15)18-13-4-7-21(8-5-13)17(25)22-9-11-26-12-10-22/h13H,1-12H2,(H,18,24)
• InChIKey: FNHIRFGSTSOBGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.920854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4865673
• LogD (pH = 7.4): -1.4864976
• Log P: -1.4864956
• 摩尔折射率: 96.7819 cm^3
• 极化性: 35.708256 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 2
• 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: -2.67
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 2