N-(2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

• ChemBase编号: 373788
• 分子式: C16H22F2N2O3S
• 平均质量: 360.4192864
• 单一同位素质量: 360.13192001
• SMILES: S(=O)(=O)(NCC(=O)N1CC(CCc2cc(c(cc2)F)F)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CNS(=O)(=O)C
• InChI: InChI=1S/C16H22F2N2O3S/c1-24(22,23)19-10-16(21)20-8-2-3-13(11-20)5-4-12-6-7-14(17)15(18)9-12/h6-7,9,13,19H,2-5,8,10-11H2,1H3
• InChIKey: UBCNEPFKZDNNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• IUPAC传统名: N-(2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• 别名: N-(2-{3-[2-(3,4-difluorophenyl)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): 1.3304905
• LogD (pH = 7.4): 1.3294723
• Log P: 1.3305035
• 摩尔折射率: 87.0072 cm^3
• 极化性: 33.94405 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: 2.18
• LOG S: -3.69
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5