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

• ChemBase编号: 514017
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1CCC(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C19H24F2N4O/c1-13(26)22-7-4-14-5-8-25(9-6-14)12-15-11-23-24-19(15)17-3-2-16(20)10-18(17)21/h2-3,10-11,14H,4-9,12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: PGQRUHNKAKIEAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.174062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4748647
• LogD (pH = 7.4): 1.2776167
• Log P: 2.3945463
• 摩尔折射率: 97.8067 cm^3
• 极化性: 37.827198 Å^3
• 极化表面积: 61.02 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: 2.16
• LOG S: -3.3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6