N-[(2S)-1-{3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-methyl-1-oxopentan-2-yl]acetamide

• ChemBase编号: 361151
• 分子式: C22H28F2N4O2
• 平均质量: 418.4801264
• 单一同位素质量: 418.2180326
• SMILES: c1(c(C2CN(C(=O)[C@@H](NC(=O)C)CC(C)C)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F)NC(=O)C)C
• InChI: InChI=1S/C22H28F2N4O2/c1-13(2)9-20(26-14(3)29)22(30)28-8-4-5-16(12-28)21-17(11-25-27-21)15-6-7-18(23)19(24)10-15/h6-7,10-11,13,16,20H,4-5,8-9,12H2,1-3H3,(H,25,27)(H,26,29)/t16?,20-/m0/s1
• InChIKey: LTGFDJYRRCCBDQ-FZCLLLDFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-{3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-methyl-1-oxopentan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-{3-[4-(3,4-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-4-methyl-1-oxopentan-2-yl]acetamide
• 别名: N-[(1S)-1-({3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}carbonyl)-3-methylbutyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.6721525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.526196
• LogD (pH = 7.4): 2.5262587
• Log P: 2.5262616
• 摩尔折射率: 111.128 cm^3
• 极化性: 43.051327 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.94
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5