1-({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)-2-methylpiperidine

• ChemBase编号: 401475
• 分子式: C20H28FN3O2S
• 平均质量: 393.5186232
• 单一同位素质量: 393.18862637
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(C)CCCC1)Cc1c(F)cccc1
• Canonical SMILES: CC1CCCCN1Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C
• InChI: InChI=1S/C20H28FN3O2S/c1-15(2)27(25,26)20-22-12-18(14-23-11-7-6-8-16(23)3)24(20)13-17-9-4-5-10-19(17)21/h4-5,9-10,12,15-16H,6-8,11,13-14H2,1-3H3
• InChIKey: VXKBOJKTASRWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)-2-methylpiperidine
• IUPAC传统名: 1-({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)-2-methylpiperidine
• 别名: 1-{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2744834
• LogD (pH = 7.4): 3.6680374
• Log P: 3.676286
• 摩尔折射率: 106.1978 cm^3
• 极化性: 41.53275 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -2.51
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5