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

• ChemBase编号: 464193
• 分子式: C21H26F3N3O2
• 平均质量: 409.4452496
• 单一同位素质量: 409.19771175
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)c(nco1)C
• Canonical SMILES: CN(C(=O)c1ocnc1C)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O2/c1-15-19(29-14-25-15)20(28)26(2)13-17-7-10-27(11-8-17)9-6-16-4-3-5-18(12-16)21(22,23)24/h3-5,12,14,17H,6-11,13H2,1-2H3
• InChIKey: PCFITGKEXNPDQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.53092307
• LogD (pH = 7.4): 1.0860996
• Log P: 2.6428907
• 摩尔折射率: 105.7186 cm^3
• 极化性: 38.881756 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.44
• LOG S: -4.1
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6