1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 838698
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C20H27N3OS/c1-4-23-14-17(15(2)21-23)13-22-11-7-8-16(12-22)20(24)18-9-5-6-10-19(18)25-3/h5-6,9-10,14,16H,4,7-8,11-13H2,1-3H3
• InChIKey: XHGXWSCEPUPPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.190104
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5198088
• LogD (pH = 7.4): 3.1267424
• Log P: 3.4421551
• 摩尔折射率: 117.6481 cm^3
• 极化性: 40.725407 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.66
• LOG S: -3.83
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4