N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide

• ChemBase编号: 488781
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: C(c1cc(C(=O)NCC2CN(Cc3nocc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C18H20F3N3O2/c19-18(20,21)15-5-1-4-14(9-15)17(25)22-10-13-3-2-7-24(11-13)12-16-6-8-26-23-16/h1,4-6,8-9,13H,2-3,7,10-12H2,(H,22,25)
• InChIKey: SWIAXCOMLFQWRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• 别名: N-{[1-(3-isoxazolylmethyl)-3-piperidinyl]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): 1.0020828
• LogD (pH = 7.4): 2.4423788
• Log P: 2.6248646
• 摩尔折射率: 91.7095 cm^3
• 极化性: 33.558876 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.28
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5