ethyl 1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 587314
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(CC(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)c(onc1C)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C24H32N2O4/c1-4-29-23(28)24(12-8-11-20-9-6-5-7-10-20)13-15-26(16-14-24)22(27)17-21-18(2)25-30-19(21)3/h5-7,9-10H,4,8,11-17H2,1-3H3
• InChIKey: JPDQILMREQNXOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-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): 3.54617
• LogD (pH = 7.4): 3.5462167
• Log P: 3.5462174
• 摩尔折射率: 116.463 cm^3
• 极化性: 44.545307 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: 4.52
• LOG S: -5.51
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7