N-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

• ChemBase编号: 708146
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(NCC(=O)N1CC(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CNS(=O)(=O)C
• InChI: InChI=1S/C17H26N2O3S/c1-14-6-3-4-8-16(14)10-9-15-7-5-11-19(13-15)17(20)12-18-23(2,21)22/h3-4,6,8,15,18H,5,7,9-13H2,1-2H3
• InChIKey: PGRJPTGMINUYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• IUPAC传统名: N-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• 别名: N-(2-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)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): 1.558508
• LogD (pH = 7.4): 1.5574899
• Log P: 1.558521
• 摩尔折射率: 91.6156 cm^3
• 极化性: 36.231674 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.91
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5