3-(1-{2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetyl}piperidin-4-yl)benzonitrile

• ChemBase编号: 783976
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1CCC(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)C(=O)CN1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C20H25N3O3/c1-14(2)18-13-26-20(25)23(18)12-19(24)22-8-6-16(7-9-22)17-5-3-4-15(10-17)11-21/h3-5,10,14,16,18H,6-9,12-13H2,1-2H3/t18-/m1/s1
• InChIKey: DLMNPJSBCIOSTO-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetyl}piperidin-4-yl)benzonitrile
• IUPAC传统名: 3-(1-{2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]acetyl}piperidin-4-yl)benzonitrile
• 别名: 3-(1-{[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]acetyl}piperidin-4-yl)benzonitrile

理论计算性质

JChem

• Acid pKa: 18.376045
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4145784
• LogD (pH = 7.4): 2.4145784
• Log P: 2.4145784
• 摩尔折射率: 97.5357 cm^3
• 极化性: 37.762123 Å^3
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.43
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4