6-methyl-4-[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 337828
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(=O)[nH]c(c2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-13-11-15(12-17(26)21-13)19(27)24-9-7-14(8-10-24)18-22-23-20(28)25(18)16-5-3-2-4-6-16/h2-6,11-12,14H,7-10H2,1H3,(H,21,26)(H,23,28)
• InChIKey: CFDXZNCLGJUGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-methyl-4-{[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.612666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91259813
• LogD (pH = 7.4): 0.91018105
• Log P: 0.91263044
• 摩尔折射率: 105.0573 cm^3
• 极化性: 38.94784 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.73
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3