1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-(4-phenylbenzoyl)piperidine

• ChemBase编号: 410883
• 分子式: C25H24N2O3
• 平均质量: 400.46966
• 单一同位素质量: 400.17869264
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C25H24N2O3/c28-24(20-12-8-18(9-13-20)17-5-2-1-3-6-17)21-7-4-14-27(16-21)25(29)22-15-23(30-26-22)19-10-11-19/h1-3,5-6,8-9,12-13,15,19,21H,4,7,10-11,14,16H2
• InChIKey: KFZXYWLGTLXAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-(4-phenylbenzoyl)piperidine
• IUPAC传统名: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-(4-phenylbenzoyl)piperidine
• 别名: 4-biphenylyl{1-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.38223
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.275447
• LogD (pH = 7.4): 4.275447
• Log P: 4.275447
• 摩尔折射率: 115.5241 cm^3
• 极化性: 44.78374 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.9
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5