N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 649174
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1c(N2C(=O)OCC2)cccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C20H25N5O3/c26-19(22-17-7-1-2-8-18(17)25-14-15-28-20(25)27)24-12-4-3-6-16(24)9-13-23-11-5-10-21-23/h1-2,5,7-8,10-11,16H,3-4,6,9,12-15H2,(H,22,26)
• InChIKey: VKYGUPPPORVIHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.75
• LOG S: -3.49
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 116.6946 cm^3
• 极化性: 39.78199 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.135248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0738432
• LogD (pH = 7.4): 2.07397
• Log P: 2.0739794