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

• ChemBase编号: 551744
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)c(nco1)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ocnc1C
• InChI: InChI=1S/C22H28N2O4/c1-3-27-21(26)22(11-7-10-18-8-5-4-6-9-18)12-14-24(15-13-22)20(25)19-17(2)23-16-28-19/h4-6,8-9,16H,3,7,10-15H2,1-2H3
• InChIKey: BDFZDOSXVZAZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(4-methyl-1,3-oxazol-5-yl)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): 2.8638377
• LogD (pH = 7.4): 2.863838
• Log P: 2.863838
• 摩尔折射率: 106.4068 cm^3
• 极化性: 40.743828 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.97
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6