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

• ChemBase编号: 855005
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC(n2nnc(c2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCC(CC1)n1nnc(c1)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-14-12-18(20(27)22-15(14)2)21(28)25-10-8-17(9-11-25)26-13-19(23-24-26)16-6-4-3-5-7-16/h3-7,12-13,17H,8-11H2,1-2H3,(H,22,27)
• InChIKey: BFLAIZWAEBRYRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5798882
• LogD (pH = 7.4): 1.5797948
• Log P: 1.5798908
• 摩尔折射率: 119.3819 cm^3
• 极化性: 41.628452 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 0.77
• LOG S: -2.61
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3