1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-(2-phenylethyl)piperidine

• ChemBase编号: 717632
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C(CCc2ccccc2)CCCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C17H23N3O2S/c1-19-13-17(18-14-19)23(21,22)20-12-6-5-9-16(20)11-10-15-7-3-2-4-8-15/h2-4,7-8,13-14,16H,5-6,9-12H2,1H3
• InChIKey: MRFVFBCUKQTXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-(2-phenylethyl)piperidine
• IUPAC传统名: 1-(1-methylimidazol-4-ylsulfonyl)-2-(2-phenylethyl)piperidine
• 别名: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.09339
• LogD (pH = 7.4): 3.094119
• Log P: 3.0941284
• 摩尔折射率: 91.9551 cm^3
• 极化性: 35.949356 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.73
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4