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

• ChemBase编号: 622109
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: c1(n(c(cn1)CN1CC(C(=O)CC)CCC1)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CCC(=O)C1CCCN(C1)Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C
• InChI: InChI=1S/C22H31N3O3S/c1-3-21(26)19-12-8-13-24(16-19)17-20-15-23-22(29(2,27)28)25(20)14-7-11-18-9-5-4-6-10-18/h4-6,9-10,15,19H,3,7-8,11-14,16-17H2,1-2H3
• InChIKey: MHYOTRBBRBRGTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.901062
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9954708
• LogD (pH = 7.4): 3.1783805
• Log P: 3.1812909
• 摩尔折射率: 116.1811 cm^3
• 极化性: 45.545387 Å^3
• 极化表面积: 72.27 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: 3.12
• LOG S: -2.42
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 7