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

• ChemBase编号: 750262
• 分子式: C17H25F3N2O2S
• 平均质量: 378.4528096
• 单一同位素质量: 378.15888371
• SMILES: S(=O)(=O)(N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H25F3N2O2S/c1-21(25(2,23)24)12-15-6-4-9-22(13-15)10-8-14-5-3-7-16(11-14)17(18,19)20/h3,5,7,11,15H,4,6,8-10,12-13H2,1-2H3
• InChIKey: RPZCZTHTAMQLMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5070033
• LogD (pH = 7.4): 1.2510812
• Log P: 2.3320491
• 摩尔折射率: 93.3719 cm^3
• 极化性: 35.848625 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.67
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6