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

• ChemBase编号: 457011
• 分子式: C23H33N3O3S
• 平均质量: 431.59142
• 单一同位素质量: 431.22426293
• SMILES: c1(n(c(cn1)CN1CC(C(=O)CC)CCC1)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCC(=O)C1CCCN(C1)Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C23H33N3O3S/c1-3-22(27)20-13-9-14-25(17-20)18-21-16-24-23(30(28,29)4-2)26(21)15-8-12-19-10-6-5-7-11-19/h5-7,10-11,16,20H,3-4,8-9,12-15,17-18H2,1-2H3
• InChIKey: XITJOIFERHRHGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.032278
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5048258
• LogD (pH = 7.4): 3.6873846
• Log P: 3.6902878
• 摩尔折射率: 120.8467 cm^3
• 极化性: 47.3856 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.81
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 8