1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 358761
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C19H23N3O2S/c1-13-11-17(20-21(13)2)19(24)22-10-4-5-15(12-22)18(23)14-6-8-16(25-3)9-7-14/h6-9,11,15H,4-5,10,12H2,1-3H3
• InChIKey: RHPHYXMTGJAFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-(1,5-dimethylpyrazole-3-carbonyl)-3-[4-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.390238
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8959804
• LogD (pH = 7.4): 2.8959842
• Log P: 2.8959842
• 摩尔折射率: 113.4148 cm^3
• 极化性: 38.357933 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.89
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3