3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 531906
• 分子式: C21H26F3N3O4
• 平均质量: 441.4440496
• 单一同位素质量: 441.18754099
• SMILES: C1(=O)N(CC(=O)N2CCC(CC2)CCC(=O)NCc2cc(C(F)(F)F)ccc2)CCO1
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C21H26F3N3O4/c22-21(23,24)17-3-1-2-16(12-17)13-25-18(28)5-4-15-6-8-26(9-7-15)19(29)14-27-10-11-31-20(27)30/h1-3,12,15H,4-11,13-14H2,(H,25,28)
• InChIKey: URJUAXNAXUQIGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-{1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4-piperidinyl}-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.048452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7085586
• LogD (pH = 7.4): 1.7085586
• Log P: 1.7085587
• 摩尔折射率: 106.4773 cm^3
• 极化性: 40.190464 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.15
• LOG S: -4.53
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7