N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}acetamide

• ChemBase编号: 640214
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)CC(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C20H26N4O2S/c1-14-18(12-23(2)22-14)21-19(25)13-24-10-4-5-16(11-24)20(26)15-6-8-17(27-3)9-7-15/h6-9,12,16H,4-5,10-11,13H2,1-3H3,(H,21,25)
• InChIKey: LINSIRQSKQXLLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}acetamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{3-[4-(methylthio)benzoyl]piperidin-1-yl}acetamide

理论计算性质

JChem

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.327612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4718597
• LogD (pH = 7.4): 2.2448487
• Log P: 2.2731593
• 摩尔折射率: 122.6488 cm^3
• 极化性: 41.919884 Å^3

Provided by Chembridge

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.86