2-(3-fluorophenyl)-1-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase编号: 472922
• 分子式: C20H28FN3O3S
• 平均质量: 409.5180232
• 单一同位素质量: 409.18354099
• SMILES: c1(n(c(cn1)CN1C(c2cc(F)ccc2)CCCC1)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C20H28FN3O3S/c1-27-12-6-11-24-18(14-22-20(24)28(2,25)26)15-23-10-4-3-9-19(23)16-7-5-8-17(21)13-16/h5,7-8,13-14,19H,3-4,6,9-12,15H2,1-2H3
• InChIKey: PBEMAXVZVYRIFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC传统名: 2-(3-fluorophenyl)-1-{[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl}piperidine
• 别名: 2-(3-fluorophenyl)-1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 19.311266
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0916798
• LogD (pH = 7.4): 2.252217
• Log P: 2.254701
• 摩尔折射率: 108.3567 cm^3
• 极化性: 42.245773 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -1.86
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6