N-methyl-2-(methylsulfanyl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 565146
• 分子式: C19H27F3N2OS
• 平均质量: 388.4906896
• 单一同位素质量: 388.17961915
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)CSC)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CSCC(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H27F3N2OS/c1-23(18(25)14-26-2)13-16-7-10-24(11-8-16)9-6-15-4-3-5-17(12-15)19(20,21)22/h3-5,12,16H,6-11,13-14H2,1-2H3
• InChIKey: YOJVXWCFRJQPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]acetamide
• 别名: N-methyl-2-(methylthio)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.23521452
• LogD (pH = 7.4): 1.852237
• Log P: 3.409028
• 摩尔折射率: 102.3499 cm^3
• 极化性: 38.406994 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.33
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6