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

• ChemBase编号: 657857
• 分子式: C20H25FN6O2
• 平均质量: 400.4499032
• 单一同位素质量: 400.20230229
• SMILES: C(=O)(N1CC(Cn2nnc(c2)CN2CC(=O)NCC2)CCC1)c1c(F)cccc1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)CC1CCCN(C1)C(=O)c1ccccc1F
• InChI: InChI=1S/C20H25FN6O2/c21-18-6-2-1-5-17(18)20(29)26-8-3-4-15(10-26)11-27-13-16(23-24-27)12-25-9-7-22-19(28)14-25/h1-2,5-6,13,15H,3-4,7-12,14H2,(H,22,28)
• InChIKey: OJVVAYORSLXKFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.612289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48966944
• LogD (pH = 7.4): 0.5186421
• Log P: 0.51902485
• 摩尔折射率: 117.5018 cm^3
• 极化性: 39.95597 Å^3
• 极化表面积: 83.36 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: 0.67
• LOG S: -2.69
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5