2,4-difluoro-N-{[(3S,4S)-3-hydroxy-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl}benzamide

• ChemBase编号: 705267
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: c1(C(=O)NC[C@H]2[C@@H](CN(Cc3cn(nc3)C)CC2)O)c(cc(cc1)F)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)c1ccc(cc1F)F)Cc1cnn(c1)C
• InChI: InChI=1S/C18H22F2N4O2/c1-23-9-12(7-22-23)10-24-5-4-13(17(25)11-24)8-21-18(26)15-3-2-14(19)6-16(15)20/h2-3,6-7,9,13,17,25H,4-5,8,10-11H2,1H3,(H,21,26)/t13-,17+/m0/s1
• InChIKey: XTDQVRQVNQCFTN-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-difluoro-N-{[(3S,4S)-3-hydroxy-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl}benzamide
• IUPAC传统名: 2,4-difluoro-N-{[(3S,4S)-3-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]methyl}benzamide
• 别名: 2,4-difluoro-N-({(3S*,4S*)-3-hydroxy-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.06395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3741853
• LogD (pH = 7.4): 0.36480984
• Log P: 0.93935925
• 摩尔折射率: 105.5137 cm^3
• 极化性: 35.068726 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.21
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5