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

• ChemBase编号: 328379
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: C1(CN(C(=O)Cc2c(onc2C)C)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cc1c(C)noc1C)Cc1ccccc1C
• InChI: InChI=1S/C23H30N2O4/c1-5-28-22(27)23(14-19-10-7-6-9-16(19)2)11-8-12-25(15-23)21(26)13-20-17(3)24-29-18(20)4/h6-7,9-10H,5,8,11-15H2,1-4H3
• InChIKey: YQGZKYRLLHCHRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3263614
• LogD (pH = 7.4): 3.3264084
• Log P: 3.3264089
• 摩尔折射率: 112.1482 cm^3
• 极化性: 42.705364 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -3.9
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5