N-(3-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide

• ChemBase编号: 583880
• 分子式: C17H24F2N2O3S
• 平均质量: 374.4458664
• 单一同位素质量: 374.14757008
• SMILES: S(=O)(=O)(NCCC(=O)N1CC(CCc2c(F)cccc2F)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H24F2N2O3S/c1-25(23,24)20-10-9-17(22)21-11-3-4-13(12-21)7-8-14-15(18)5-2-6-16(14)19/h2,5-6,13,20H,3-4,7-12H2,1H3
• InChIKey: OTGQOTRMQDMTBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide
• IUPAC传统名: N-(3-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide
• 别名: N-(3-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)methanesulfonamide (non-preferred name)

理论计算性质

Provided by Chembridge

• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.05

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.218027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5675154
• LogD (pH = 7.4): 1.5674578
• Log P: 1.5675162
• 摩尔折射率: 91.7066 cm^3
• 极化性: 35.770477 Å^3
• 极化表面积: 66.48 Å^2