3-methyl-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-phenylpiperidine

• ChemBase编号: 585825
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cn1ncc(c1)S(=O)(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C16H21N3O2S/c1-16(14-7-4-3-5-8-14)9-6-10-19(13-16)22(20,21)15-11-17-18(2)12-15/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3
• InChIKey: IEKOJHWTVFCLNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-phenylpiperidine
• IUPAC传统名: 3-methyl-1-(1-methylpyrazol-4-ylsulfonyl)-3-phenylpiperidine
• 别名: 3-methyl-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.18163
• LogD (pH = 7.4): 2.1816325
• Log P: 2.1816325
• 摩尔折射率: 98.0194 cm^3
• 极化性: 34.099274 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.18
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2