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

• ChemBase编号: 548506
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(C)CCCC1)CCc1ccccc1
• Canonical SMILES: CC1CCCCN1Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H31N3O2S/c1-17(2)27(25,26)21-22-15-20(16-23-13-8-7-9-18(23)3)24(21)14-12-19-10-5-4-6-11-19/h4-6,10-11,15,17-18H,7-9,12-14,16H2,1-3H3
• InChIKey: KQUMNPDFFBUGNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC传统名: 2-methyl-1-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}piperidine
• 别名: 1-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-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): 3.324057
• LogD (pH = 7.4): 3.8106434
• Log P: 3.8222451
• 摩尔折射率: 110.7364 cm^3
• 极化性: 43.62682 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -2.63
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6