N-methyl-N-(2-phenylethyl)-1-(2,2,2-trifluoroethanesulfonyl)piperidin-3-amine

• ChemBase编号: 625807
• 分子式: C16H23F3N2O2S
• 平均质量: 364.4262296
• 单一同位素质量: 364.14323365
• SMILES: S(=O)(=O)(N1CC(N(CCc2ccccc2)C)CCC1)CC(F)(F)F
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)CC(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C16H23F3N2O2S/c1-20(11-9-14-6-3-2-4-7-14)15-8-5-10-21(12-15)24(22,23)13-16(17,18)19/h2-4,6-7,15H,5,8-13H2,1H3
• InChIKey: JFTFVUCMFSVJDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenylethyl)-1-(2,2,2-trifluoroethanesulfonyl)piperidin-3-amine
• IUPAC传统名: N-methyl-N-(2-phenylethyl)-1-(2,2,2-trifluoroethanesulfonyl)piperidin-3-amine
• 别名: N-methyl-N-(2-phenylethyl)-1-[(2,2,2-trifluoroethyl)sulfonyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 9.652094
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10819021
• LogD (pH = 7.4): 1.6634146
• Log P: 2.3647904
• 摩尔折射率: 88.0321 cm^3
• 极化性: 34.04497 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -2.82
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5