ethyl 4-[(2-chlorophenyl)methyl]-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 601576
• 分子式: C23H29ClN2O4
• 平均质量: 432.94036
• 单一同位素质量: 432.1815851
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCc1c(C)noc1C)Cc1ccccc1Cl
• InChI: InChI=1S/C23H29ClN2O4/c1-4-29-22(28)23(15-18-7-5-6-8-20(18)24)11-13-26(14-12-23)21(27)10-9-19-16(2)25-30-17(19)3/h5-8H,4,9-15H2,1-3H3
• InChIKey: VGJWEOKNDFREAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7056394
• LogD (pH = 7.4): 3.7056928
• Log P: 3.7056935
• 摩尔折射率: 116.6668 cm^3
• 极化性: 44.67786 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: 2.45
• LOG S: -4.09
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6