1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-3-carboxamide

• ChemBase编号: 474210
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-11-15(10-24-7-3-5-13(9-24)16(22)25)23-17(26-11)12-4-2-6-14(8-12)18(19,20)21/h2,4,6,8,13H,3,5,7,9-10H2,1H3,(H2,22,25)
• InChIKey: MHTDJCHGZBKDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-3-carboxamide
• 别名: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.825269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.018610481
• LogD (pH = 7.4): 1.7470576
• Log P: 2.4622614
• 摩尔折射率: 101.063 cm^3
• 极化性: 34.31783 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.06
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4