5-[1-(2-fluorophenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 530973
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)c1c[nH]c(=O)cc1)c1c(F)cccc1
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)c1ccccc1F)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C20H22FN5O/c1-25-10-8-14(9-11-25)12-18-23-20(15-6-7-19(27)22-13-15)26(24-18)17-5-3-2-4-16(17)21/h2-7,13-14H,8-12H2,1H3,(H,22,27)
• InChIKey: XHRSPAJXGSLCTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-fluorophenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[2-(2-fluorophenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 5-{1-(2-fluorophenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.142256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30213052
• LogD (pH = 7.4): 1.3856784
• Log P: 2.910758
• 摩尔折射率: 104.5775 cm^3
• 极化性: 39.071987 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.82
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4