1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 389619
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1noc(c1)C(C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H26N4O4/c1-16(2)22-13-20(27-32-22)24(30)28-12-6-7-17(15-28)23(29)26-19-9-3-4-10-21(19)31-18-8-5-11-25-14-18/h3-5,8-11,13-14,16-17H,6-7,12,15H2,1-2H3,(H,26,29)
• InChIKey: UUAYXXGCZNRQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-[(5-isopropyl-3-isoxazolyl)carbonyl]-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0081408
• LogD (pH = 7.4): 3.0539937
• Log P: 3.0546253
• 摩尔折射率: 120.7342 cm^3
• 极化性: 45.170704 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.61
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5