N-{2-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-2-yl]ethyl}acetamide

• ChemBase编号: 819896
• 分子式: C21H26F3N3O2
• 平均质量: 409.4452496
• 单一同位素质量: 409.19771175
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O2/c1-14-19(13-27-12-4-3-5-18(27)10-11-25-15(2)28)26-20(29-14)16-6-8-17(9-7-16)21(22,23)24/h6-9,18H,3-5,10-13H2,1-2H3,(H,25,28)
• InChIKey: MJSXQPVPWUAMFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-2-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-2-yl]ethyl}acetamide
• 别名: N-{2-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2-piperidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.610208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5321513
• LogD (pH = 7.4): 2.2997282
• Log P: 3.0321417
• 摩尔折射率: 115.0841 cm^3
• 极化性: 39.78694 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 3.53
• LOG S: -4.35
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6