(4S)-3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 790052
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C21H26N4O3/c26-20(15-25-19(16-28-21(25)27)18-5-2-1-3-6-18)23-12-7-17(8-13-23)9-14-24-11-4-10-22-24/h1-6,10-11,17,19H,7-9,12-16H2/t19-/m1/s1
• InChIKey: DERGIHZJGAZMPY-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-(2-oxo-2-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)-4-phenyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.362617
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.832285
• LogD (pH = 7.4): 1.8324195
• Log P: 1.8324212
• 摩尔折射率: 115.8173 cm^3
• 极化性: 40.4154 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.92
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6