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

• ChemBase编号: 836144
• 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(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H21F2N3O2S/c1-21-11-17(20-12-21)25(23,24)22-8-2-3-14(10-22)5-4-13-6-7-15(18)16(19)9-13/h6-7,9,11-12,14H,2-5,8,10H2,1H3
• InChIKey: ZBSJTNBKYLEBCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1-methylimidazol-4-ylsulfonyl)piperidine
• 别名: 3-[2-(3,4-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: 35.31606 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: 2.42
• LOG S: -3.96
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4