4-phenyl-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine-4-carbonitrile

• ChemBase编号: 690984
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: CC(c1onc(c1)C(=O)N1CCC(CC1)(C#N)c1ccccc1)C
• InChI: InChI=1S/C19H21N3O2/c1-14(2)17-12-16(21-24-17)18(23)22-10-8-19(13-20,9-11-22)15-6-4-3-5-7-15/h3-7,12,14H,8-11H2,1-2H3
• InChIKey: HOADGYGLDZTLTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine-4-carbonitrile
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(5-isopropylisoxazol-3-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9295683
• LogD (pH = 7.4): 2.9295683
• Log P: 2.9295683
• 摩尔折射率: 92.1023 cm^3
• 极化性: 34.361317 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: 1.27
• LOG S: -2.91
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 3