1-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase编号: 622429
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(S(=O)(=O)N2CC(C(=O)Cc3ccccc3)CCC2)nc(n(c1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1cn(c(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O3S/c1-14-19-18(13-20(14)2)25(23,24)21-10-6-9-16(12-21)17(22)11-15-7-4-3-5-8-15/h3-5,7-8,13,16H,6,9-12H2,1-2H3
• InChIKey: FGBQFWVEJYFSGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(1,2-dimethylimidazol-4-ylsulfonyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.3846655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2391858
• LogD (pH = 7.4): 2.2423005
• Log P: 2.2423406
• 摩尔折射率: 97.1159 cm^3
• 极化性: 37.8033 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: 1.01
• LOG S: -2.7
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4