N-[(1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide

• ChemBase编号: 550391
• 分子式: C14H19F3N2O2S
• 平均质量: 336.3730696
• 单一同位素质量: 336.11193352
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(C(F)(F)F)cccc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NCC1CCN(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H19F3N2O2S/c1-22(20,21)18-8-11-6-7-19(9-11)10-12-4-2-3-5-13(12)14(15,16)17/h2-5,11,18H,6-10H2,1H3
• InChIKey: LTKOJTGVPSWZSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• IUPAC传统名: N-[(1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• 别名: N-({1-[2-(trifluoromethyl)benzyl]pyrrolidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.29533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6977296
• LogD (pH = 7.4): 0.9715132
• Log P: 1.375143
• 摩尔折射率: 79.1192 cm^3
• 极化性: 30.464409 Å^3
• 极化表面积: 49.41 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: 1.48
• LOG S: -1.91
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4