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

• ChemBase编号: 584279
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CCC(CC1)COC)CCc1ccccc1
• Canonical SMILES: COCC1CCN(CC1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C22H33N3O3S/c1-18(2)29(26,27)22-23-15-21(16-24-12-9-20(10-13-24)17-28-3)25(22)14-11-19-7-5-4-6-8-19/h4-8,15,18,20H,9-14,16-17H2,1-3H3
• InChIKey: XQUWEUVLEXTOFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.520198
• LogD (pH = 7.4): 2.9670143
• Log P: 2.9770908
• 摩尔折射率: 117.4691 cm^3
• 极化性: 46.162235 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.08
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7