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

• ChemBase编号: 683153
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C18H23N3OS/c1-13-6-4-5-7-17(13)23-15-8-10-21(11-9-15)18(22)16-12-20(3)19-14(16)2/h4-7,12,15H,8-11H2,1-3H3
• InChIKey: BXSJQMCKYNVQLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.574289
• LogD (pH = 7.4): 2.5744317
• Log P: 2.5744336
• 摩尔折射率: 107.8442 cm^3
• 极化性: 36.378246 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: 2.49
• LOG S: -3.73
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3