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

• ChemBase编号: 836903
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N2CCC(c3n(ccn3)C)CC2)cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O3S/c1-20-12-9-19-18(20)15-7-10-21(11-8-15)17(22)13-14-3-5-16(6-4-14)25(2,23)24/h3-6,9,12,15H,7-8,10-11,13H2,1-2H3
• InChIKey: KAAPKFJEUNHHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methanesulfonylphenyl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-methanesulfonylphenyl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 4-(1-methyl-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): -0.10620505
• LogD (pH = 7.4): 0.55705166
• Log P: 0.58968514
• 摩尔折射率: 97.0732 cm^3
• 极化性: 37.860622 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: -0.14
• LOG S: -3.03
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4