1-(1-methyl-1H-pyrazole-3-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 376905
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(nn(cc1)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H21N3OS/c1-13-5-3-4-6-16(13)22-14-7-11-20(12-8-14)17(21)15-9-10-19(2)18-15/h3-6,9-10,14H,7-8,11-12H2,1-2H3
• InChIKey: BVIIYROGQVXGFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8289123
• LogD (pH = 7.4): 2.8289137
• Log P: 2.8289137
• 摩尔折射率: 102.8807 cm^3
• 极化性: 34.62091 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