(1-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 669742
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(n(c(cn1)CN1CC(CO)CCC1)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: OCC1CCCN(C1)Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C21H31N3O3S/c1-2-28(26,27)21-22-14-20(16-23-12-6-11-19(15-23)17-25)24(21)13-7-10-18-8-4-3-5-9-18/h3-5,8-9,14,19,25H,2,6-7,10-13,15-17H2,1H3
• InChIKey: MSQNFMNAAZZMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.431427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9118427
• LogD (pH = 7.4): 2.2448912
• Log P: 2.2513256
• 摩尔折射率: 112.8843 cm^3
• 极化性: 44.250996 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 2.31
• LOG S: -2.88
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8