1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 646116
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN1CCC(n2cnnc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC(CC1)n1cnnc1)Cc1ccccc1F
• InChI: InChI=1S/C20H26FN5O2/c21-18-5-2-1-4-16(18)12-25-9-3-8-20(28,19(25)27)13-24-10-6-17(7-11-24)26-14-22-23-15-26/h1-2,4-5,14-15,17,28H,3,6-13H2
• InChIKey: LMTSUTUNXUKDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methyl}piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-3-hydroxy-3-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.445129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.141199
• LogD (pH = 7.4): -1.631632
• Log P: 0.13398388
• 摩尔折射率: 105.6493 cm^3
• 极化性: 39.476795 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.69
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5