N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 777180
• 分子式: C19H23F3N4OS
• 平均质量: 412.4723296
• 单一同位素质量: 412.15446704
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)nsnc1
• Canonical SMILES: CN(C(=O)c1nsnc1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N4OS/c1-25(18(27)17-11-23-28-24-17)12-15-5-3-8-26(13-15)9-7-14-4-2-6-16(10-14)19(20,21)22/h2,4,6,10-11,15H,3,5,7-9,12-13H2,1H3
• InChIKey: WHZHYAIEOJYVFB-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]-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1,2,5-thiadiazole-3-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3158219
• LogD (pH = 7.4): 1.9558004
• Log P: 3.4594867
• 摩尔折射率: 104.8456 cm^3
• 极化性: 38.14068 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.91
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6