S-(4-fluoro-3-methylphenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethane-1-sulfonamido

• ChemBase编号: 708161
• 分子式: C17H21FN4O3S
• 平均质量: 380.4370432
• 单一同位素质量: 380.13183977
• SMILES: S(=O)(=O)(NCC(=O)N1CC(c2ncc[nH]2)CCC1)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CNS(=O)(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C17H21FN4O3S/c1-12-9-14(4-5-15(12)18)26(24,25)21-10-16(23)22-8-2-3-13(11-22)17-19-6-7-20-17/h4-7,9,13,21H,2-3,8,10-11H2,1H3,(H,19,20)
• InChIKey: QWYRJEJDIPMFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-(4-fluoro-3-methylphenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethane-1-sulfonamido
• IUPAC传统名: S-(4-fluoro-3-methylphenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethanesulfonamido
• 别名: 4-fluoro-N-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methylbenzenesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.779731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25163186
• LogD (pH = 7.4): 0.9633458
• Log P: 1.0076731
• 摩尔折射率: 95.1081 cm^3
• 极化性: 36.915848 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 1.35
• LOG S: -3.13
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4