3-(1-ethyl-1H-imidazol-2-yl)-1-(4-methanesulfonylbenzoyl)piperidine

• ChemBase编号: 840424
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(C2CN(C(=O)c3ccc(S(=O)(=O)C)cc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O3S/c1-3-20-12-10-19-17(20)15-5-4-11-21(13-15)18(22)14-6-8-16(9-7-14)25(2,23)24/h6-10,12,15H,3-5,11,13H2,1-2H3
• InChIKey: HRHOGQBZADUQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-(4-methanesulfonylbenzoyl)piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-(4-methanesulfonylbenzoyl)piperidine
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[4-(methylsulfonyl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.669682
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45341632
• LogD (pH = 7.4): 1.0931838
• Log P: 1.1222352
• 摩尔折射率: 97.6164 cm^3
• 极化性: 37.650074 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.11
• LOG S: -3.05
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4