ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 465812
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)c(onc1CC)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1c(C)onc1CC
• InChI: InChI=1S/C24H32N2O4/c1-4-20-21(18(3)30-25-20)22(27)26-16-14-24(15-17-26,23(28)29-5-2)13-9-12-19-10-7-6-8-11-19/h6-8,10-11H,4-5,9,12-17H2,1-3H3
• InChIKey: WIZPXUGVUBASSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.266581
• LogD (pH = 7.4): 4.2665877
• Log P: 4.2665877
• 摩尔折射率: 117.0385 cm^3
• 极化性: 44.340042 Å^3
• 极化表面积: 72.64 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: 3.75
• LOG S: -5.76
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6