2-ethyl-1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase编号: 320379
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(CC)CCCC1)CCc1ccccc1
• Canonical SMILES: CCC1CCCCN1Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C22H33N3O2S/c1-4-20-12-8-9-14-24(20)17-21-16-23-22(28(26,27)18(2)3)25(21)15-13-19-10-6-5-7-11-19/h5-7,10-11,16,18,20H,4,8-9,12-15,17H2,1-3H3
• InChIKey: CJSQAPQDPHXMHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.610358
• LogD (pH = 7.4): 4.321192
• Log P: 4.3447676
• 摩尔折射率: 115.2604 cm^3
• 极化性: 45.46916 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.06
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6