N-{[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide

• ChemBase编号: 695433
• 分子式: C18H20F3N3OS
• 平均质量: 383.4311096
• 单一同位素质量: 383.12791794
• SMILES: C(c1cc(C(=O)NCC2CN(Cc3ncsc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)Cc1cscn1
• InChI: InChI=1S/C18H20F3N3OS/c19-18(20,21)15-5-1-4-14(7-15)17(25)22-8-13-3-2-6-24(9-13)10-16-11-26-12-23-16/h1,4-5,7,11-13H,2-3,6,8-10H2,(H,22,25)
• InChIKey: YKMJPJOTORBQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• 别名: N-{[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.586365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3634446
• LogD (pH = 7.4): 2.759286
• Log P: 2.919112
• 摩尔折射率: 95.4759 cm^3
• 极化性: 35.32962 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.04
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6