3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 333983
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H27N3O2S/c1-14-17(15(2)23-22-14)10-11-20(25)24-12-6-7-16(13-24)21(26)18-8-4-5-9-19(18)27-3/h4-5,8-9,16H,6-7,10-13H2,1-3H3,(H,22,23)
• InChIKey: SSUHAKODUXEWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 15.142407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9391353
• LogD (pH = 7.4): 2.9425187
• Log P: 2.942562
• 摩尔折射率: 111.8147 cm^3
• 极化性: 42.246723 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 2.38
• LOG S: -5.14
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5