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

• ChemBase编号: 703472
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(C(=O)NC)CCC1
• Canonical SMILES: CNC(=O)C1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c1-12-16(11-25-8-4-6-14(10-25)17(26)23-2)24-18(27-12)13-5-3-7-15(9-13)19(20,21)22/h3,5,7,9,14H,4,6,8,10-11H2,1-2H3,(H,23,26)
• InChIKey: PEIHBWBTODPPTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-3-carboxamide
• 别名: N-methyl-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: 15.454379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16402222
• LogD (pH = 7.4): 1.9334952
• Log P: 2.6859374
• 摩尔折射率: 105.9597 cm^3
• 极化性: 36.13928 Å^3
• 极化表面积: 58.37 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: 2.73
• LOG S: -4.31
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4