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

• ChemBase编号: 645986
• 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)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H21N3OS/c1-13-5-3-4-6-16(13)22-15-7-9-20(10-8-15)17(21)14-11-18-19(2)12-14/h3-6,11-12,15H,7-10H2,1-2H3
• InChIKey: OEOKZBLURRGCHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4430497
• LogD (pH = 7.4): 2.4430633
• Log P: 2.4430633
• 摩尔折射率: 103.2527 cm^3
• 极化性: 34.616795 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: 2.03
• LOG S: -3.23
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3