1-[3-(1,3-oxazol-5-yl)phenyl]-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-4-amine

• ChemBase编号: 689668
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n12c(nnc1CCCC2)CNC1CCN(c2cc(c3ocnc3)ccc2)CC1
• Canonical SMILES: c1cc(cc(c1)c1cnco1)N1CCC(CC1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C21H26N6O/c1-2-9-27-20(6-1)24-25-21(27)14-23-17-7-10-26(11-8-17)18-5-3-4-16(12-18)19-13-22-15-28-19/h3-5,12-13,15,17,23H,1-2,6-11,14H2
• InChIKey: DAUKFGVPROJQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,3-oxazol-5-yl)phenyl]-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-4-amine
• IUPAC传统名: 1-[3-(1,3-oxazol-5-yl)phenyl]-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-4-amine
• 别名: 1-[3-(1,3-oxazol-5-yl)phenyl]-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2820786
• LogD (pH = 7.4): 0.43304926
• Log P: 0.97119606
• 摩尔折射率: 110.3104 cm^3
• 极化性: 42.253616 Å^3
• 极化表面积: 72.01 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: 1.04
• LOG S: -1.84
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 5