4-(2-oxo-1,3-oxazolidin-3-yl)-N-[3-(pyridin-3-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 849607
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(N1CCC(N2C(=O)OCC2)CC1)Nc1cc(c2cnccc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOC1=O)Nc1cccc(c1)c1cccnc1
• InChI: InChI=1S/C20H22N4O3/c25-19(23-9-6-18(7-10-23)24-11-12-27-20(24)26)22-17-5-1-3-15(13-17)16-4-2-8-21-14-16/h1-5,8,13-14,18H,6-7,9-12H2,(H,22,25)
• InChIKey: ZYFWQJYJXRIMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxo-1,3-oxazolidin-3-yl)-N-[3-(pyridin-3-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(2-oxo-1,3-oxazolidin-3-yl)-N-[3-(pyridin-3-yl)phenyl]piperidine-1-carboxamide
• 别名: 4-(2-oxo-1,3-oxazolidin-3-yl)-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.266668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3972518
• LogD (pH = 7.4): 1.4549806
• Log P: 1.4557824
• 摩尔折射率: 101.7473 cm^3
• 极化性: 39.72322 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.95
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3