3-[2-(2-fluorophenyl)ethyl]-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine

• ChemBase编号: 386991
• 分子式: C17H22FN3O2S
• 平均质量: 351.4388832
• 单一同位素质量: 351.14167618
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C17H22FN3O2S/c1-20-12-17(19-13-20)24(22,23)21-10-4-5-14(11-21)8-9-15-6-2-3-7-16(15)18/h2-3,6-7,12-14H,4-5,8-11H2,1H3
• InChIKey: DLSWBNWKGVFXHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-1-(1-methylimidazol-4-ylsulfonyl)piperidine
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.106535
• LogD (pH = 7.4): 3.1072652
• Log P: 3.1072745
• 摩尔折射率: 92.3013 cm^3
• 极化性: 35.57501 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: -3.86
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4