1-[(1,3-dimethyl-1H-pyrazol-5-yl)sulfonyl]-3-methyl-3-phenylpiperidine

• ChemBase编号: 571918
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: S(=O)(=O)(c1n(nc(c1)C)C)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1nn(c(c1)S(=O)(=O)N1CCCC(C1)(C)c1ccccc1)C
• InChI: InChI=1S/C17H23N3O2S/c1-14-12-16(19(3)18-14)23(21,22)20-11-7-10-17(2,13-20)15-8-5-4-6-9-15/h4-6,8-9,12H,7,10-11,13H2,1-3H3
• InChIKey: IGBRJIRNFFGOHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)sulfonyl]-3-methyl-3-phenylpiperidine
• IUPAC传统名: 1-(2,5-dimethylpyrazol-3-ylsulfonyl)-3-methyl-3-phenylpiperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)sulfonyl]-3-methyl-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.402273
• LogD (pH = 7.4): 2.4022934
• Log P: 2.4022937
• 摩尔折射率: 101.8642 cm^3
• 极化性: 35.86224 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: 2.72
• LOG S: -4.75
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2