3-[2-(2,6-difluorophenyl)ethyl]-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine

• ChemBase编号: 351345
• 分子式: C17H21F2N3O2S
• 平均质量: 369.4293464
• 单一同位素质量: 369.13225437
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C17H21F2N3O2S/c1-21-11-17(20-12-21)25(23,24)22-9-3-4-13(10-22)7-8-14-15(18)5-2-6-16(14)19/h2,5-6,11-13H,3-4,7-10H2,1H3
• InChIKey: KTPDHULMYJOTDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-ylsulfonyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)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): 3.2492368
• LogD (pH = 7.4): 3.249967
• Log P: 3.2499764
• 摩尔折射率: 92.5177 cm^3
• 极化性: 35.321136 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: 2.55
• LOG S: -4.07
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4