ethyl 3-[(3-methoxyphenyl)methyl]-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 485356
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: C1(CN(C(=O)CCN2OCCC2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCN1CCCO1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H32N2O5/c1-3-28-21(26)22(16-18-7-4-8-19(15-18)27-2)10-5-11-23(17-22)20(25)9-13-24-12-6-14-29-24/h4,7-8,15H,3,5-6,9-14,16-17H2,1-2H3
• InChIKey: KTVRSRFIBOSILA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 1-[3-(2-isoxazolidinyl)propanoyl]-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Log P: 1.7555107
• 摩尔折射率: 109.6421 cm^3
• 极化性: 43.22116 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7553447
• LogD (pH = 7.4): 1.7555085

Provided by Chembridge

• Log P: 3.43
• LOG S: -1.53
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0