2-methyl-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase编号: 785843
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)N1CCC(CC1)CCc1ccccc1)C
• Canonical SMILES: O=C(C1CCc2n(C1)c(=O)n(n2)C)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-23-21(27)25-15-18(9-10-19(25)22-23)20(26)24-13-11-17(12-14-24)8-7-16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3
• InChIKey: QXHZCJKVQPHQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC传统名: 2-methyl-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 2-methyl-6-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7384531
• LogD (pH = 7.4): 2.7384534
• Log P: 2.7384534
• 摩尔折射率: 104.1444 cm^3
• 极化性: 39.974216 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.75
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4