3-[1-(1,3-thiazol-2-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 679819
• 分子式: C18H20F3N3OS
• 平均质量: 383.4311096
• 单一同位素质量: 383.12791794
• SMILES: c1(N2CC(CCC(=O)Nc3ccc(C(F)(F)F)cc3)CCC2)nccs1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)c1nccs1
• InChI: InChI=1S/C18H20F3N3OS/c19-18(20,21)14-4-6-15(7-5-14)23-16(25)8-3-13-2-1-10-24(12-13)17-22-9-11-26-17/h4-7,9,11,13H,1-3,8,10,12H2,(H,23,25)
• InChIKey: HTDYAUALKFSIGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,3-thiazol-2-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(1,3-thiazol-2-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(1,3-thiazol-2-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.518924
• LogD (pH = 7.4): 4.5206947
• Log P: 4.520717
• 摩尔折射率: 96.9003 cm^3
• 极化性: 35.15784 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.19
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6