5-(4-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 660256
• 分子式: C21H22FN5O2
• 平均质量: 395.4300832
• 单一同位素质量: 395.17575319
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)c3ccc(cc3)F)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: Fc1ccc(cc1)c1nnn(c1)CC1CCN(CC1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C21H22FN5O2/c1-14-10-20(28)18(11-23-14)21(29)26-8-6-15(7-9-26)12-27-13-19(24-25-27)16-2-4-17(22)5-3-16/h2-5,10-11,13,15H,6-9,12H2,1H3,(H,23,28)
• InChIKey: LUXITQLNULBJLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.123727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1967206
• LogD (pH = 7.4): 2.1967142
• Log P: 2.196722
• 摩尔折射率: 119.7054 cm^3
• 极化性: 41.21513 Å^3
• 极化表面积: 80.12 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: 0.08
• LOG S: -3.46
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4