ethyl 4-(3-phenylpropyl)-1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 776908
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: C1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)ON=C(C1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C24H34N2O4/c1-4-29-23(28)24(12-8-11-19-9-6-5-7-10-19)13-15-26(16-14-24)22(27)21-17-20(18(2)3)25-30-21/h5-7,9-10,18,21H,4,8,11-17H2,1-3H3
• InChIKey: GMKNXWXRKGBJSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-phenylpropyl)-1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.382844
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5993676
• LogD (pH = 7.4): 4.6051955
• Log P: 4.6052704
• 摩尔折射率: 115.5846 cm^3
• 极化性: 45.339943 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -4.07
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 6