2-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 591241
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(CC(=O)Nc2cn(nc2)C)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-13-8-15(20)5-6-17(13)19(26)14-4-3-7-24(10-14)12-18(25)22-16-9-21-23(2)11-16/h5-6,8-9,11,14H,3-4,7,10,12H2,1-2H3,(H,22,25)
• InChIKey: QXAGOHWOFHRDGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.434826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.834002
• LogD (pH = 7.4): 2.6030536
• Log P: 2.631038
• 摩尔折射率: 115.1444 cm^3
• 极化性: 38.927177 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 3.17
• LOG S: -4.64
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5