1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one

• ChemBase编号: 395804
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N2CCC(c3n(ccn3)CC)CC2)cc1)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-3-21-13-10-20-19(21)16-8-11-22(12-9-16)18(23)14-15-4-6-17(7-5-15)26(2,24)25/h4-7,10,13,16H,3,8-9,11-12,14H2,1-2H3
• InChIKey: MOJDZJOEZWINAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(4-methanesulfonylphenyl)ethanone
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-{[4-(methylsulfonyl)phenyl]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 19.698215
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26398668
• LogD (pH = 7.4): 0.91569215
• Log P: 0.9464931
• 摩尔折射率: 101.8218 cm^3
• 极化性: 39.697247 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.28
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5