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

• ChemBase编号: 616975
• 分子式: C23H30F3N3O2
• 平均质量: 437.4984096
• 单一同位素质量: 437.22901188
• SMILES: c1(cc(no1)C(C)C)C(=O)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: CC(c1noc(c1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C23H30F3N3O2/c1-16(2)20-14-21(31-27-20)22(30)28(3)15-18-8-11-29(12-9-18)10-7-17-5-4-6-19(13-17)23(24,25)26/h4-6,13-14,16,18H,7-12,15H2,1-3H3
• InChIKey: CHKKZHDHZJOHPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1352526
• LogD (pH = 7.4): 2.7522757
• Log P: 4.309067
• 摩尔折射率: 115.6526 cm^3
• 极化性: 42.52905 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.46
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6