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

• ChemBase编号: 388638
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: N1(C(=O)CCN2OCCC2)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCN1CCCO1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H28N4O4/c28-22(10-14-27-13-5-15-30-27)26-12-4-6-18(17-26)23(29)25-20-8-1-2-9-21(20)31-19-7-3-11-24-16-19/h1-3,7-9,11,16,18H,4-6,10,12-15,17H2,(H,25,29)
• InChIKey: YHKKNZLDAFXXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-oxazolidin-2-yl)propanoyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(1,2-oxazolidin-2-yl)propanoyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-[3-(2-isoxazolidinyl)propanoyl]-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94635934
• LogD (pH = 7.4): 0.99237597
• Log P: 0.9930096
• 摩尔折射率: 116.8254 cm^3
• 极化性: 45.038773 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.72
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7