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

• ChemBase编号: 830952
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H27ClN4O/c1-15(26)22-10-9-19-8-3-4-11-25(19)14-17-13-24(2)23-20(17)16-6-5-7-18(21)12-16/h5-7,12-13,19H,3-4,8-11,14H2,1-2H3,(H,22,26)
• InChIKey: PTBMQHBDXFGMPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.892935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22558315
• LogD (pH = 7.4): 1.3713347
• Log P: 2.9715788
• 摩尔折射率: 117.1443 cm^3
• 极化性: 42.128326 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.33
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6