1-methanesulfonyl-4-[5-(5-methylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]piperidine

• ChemBase编号: 513366
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(n(cnc1c1ccccc1)C1CCN(S(=O)(=O)C)CC1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1c(ncn1C1CCN(CC1)S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C20H23N3O3S/c1-15-8-9-18(26-15)20-19(16-6-4-3-5-7-16)21-14-23(20)17-10-12-22(13-11-17)27(2,24)25/h3-9,14,17H,10-13H2,1-2H3
• InChIKey: YVOULVHGORENSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-4-[5-(5-methylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]piperidine
• IUPAC传统名: 1-methanesulfonyl-4-[5-(5-methylfuran-2-yl)-4-phenylimidazol-1-yl]piperidine
• 别名: 4-[5-(5-methyl-2-furyl)-4-phenyl-1H-imidazol-1-yl]-1-(methylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6363738
• LogD (pH = 7.4): 1.6866134
• Log P: 1.6873013
• 摩尔折射率: 104.5513 cm^3
• 极化性: 43.306286 Å^3
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.34
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 3