4-phenyl-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-4-carbonitrile

• ChemBase编号: 356510
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1noc(c1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H19N3O2/c23-16-22(18-9-5-2-6-10-18)11-13-25(14-12-22)21(26)19-15-20(27-24-19)17-7-3-1-4-8-17/h1-10,15H,11-14H2
• InChIKey: PSRJNCUVHIJTLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-4-carbonitrile
• IUPAC传统名: 4-phenyl-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-4-carbonitrile
• 别名: 4-phenyl-1-[(5-phenyl-3-isoxazolyl)carbonyl]-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4097383
• LogD (pH = 7.4): 3.4097383
• Log P: 3.4097383
• 摩尔折射率: 102.9707 cm^3
• 极化性: 39.8674 Å^3
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.64
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 3