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

• ChemBase编号: 495155
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: c1(n(c(cn1)CN1CC(CCC1)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCCC(C1)C
• InChI: InChI=1S/C21H31N3O2S/c1-3-27(25,26)21-22-15-20(17-23-13-7-9-18(2)16-23)24(21)14-8-12-19-10-5-4-6-11-19/h4-6,10-11,15,18H,3,7-9,12-14,16-17H2,1-2H3
• InChIKey: LXGQTHQLGGSQJA-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}-3-methylpiperidine
• IUPAC传统名: 1-{[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}-3-methylpiperidine
• 别名: 1-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-3-methylpiperidine

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0942538
• LogD (pH = 7.4): 3.6326284
• Log P: 3.6464474
• 摩尔折射率: 111.0544 cm^3
• 极化性: 43.62799 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.04
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7