N-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethyl]methanesulfonamide

• ChemBase编号: 789644
• 分子式: C17H23F3N2O3S
• 平均质量: 392.4363296
• 单一同位素质量: 392.13814827
• SMILES: S(=O)(=O)(NCC(=O)N1CC(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)CCc1cccc(c1)C(F)(F)F)CNS(=O)(=O)C
• InChI: InChI=1S/C17H23F3N2O3S/c1-26(24,25)21-11-16(23)22-9-3-5-14(12-22)8-7-13-4-2-6-15(10-13)17(18,19)20/h2,4,6,10,14,21H,3,5,7-9,11-12H2,1H3
• InChIKey: NYVKFKZCCHGCLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethyl]methanesulfonamide
• IUPAC传统名: N-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethyl]methanesulfonamide
• 别名: N-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)ethyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.971208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9229351
• LogD (pH = 7.4): 1.921917
• Log P: 1.9229481
• 摩尔折射率: 92.5481 cm^3
• 极化性: 35.643818 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.4
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6