1-(1-methyl-1H-pyrazole-5-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 745751
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)n(ncc1)C
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C17H21N3OS/c1-13-5-3-4-6-16(13)22-14-8-11-20(12-9-14)17(21)15-7-10-18-19(15)2/h3-7,10,14H,8-9,11-12H2,1-2H3
• InChIKey: SMVDCIMYYGKQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-5-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 4-[(2-methylphenyl)sulfanyl]-1-(2-methylpyrazole-3-carbonyl)piperidine
• 别名: 4-[(2-methylphenyl)thio]-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3630495
• LogD (pH = 7.4): 2.3630643
• Log P: 2.3630645
• 摩尔折射率: 103.1302 cm^3
• 极化性: 34.618404 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.71
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3