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

• ChemBase编号: 541408
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: C1(CN(C(=O)CCN2OCCCC2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCN1CCCCO1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H34N2O5/c1-3-29-22(27)23(17-19-8-6-9-20(16-19)28-2)11-7-12-24(18-23)21(26)10-14-25-13-4-5-15-30-25/h6,8-9,16H,3-5,7,10-15,17-18H2,1-2H3
• InChIKey: JOXUBBIKQPZKIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2722502
• LogD (pH = 7.4): 2.2728655
• Log P: 2.2728734
• 摩尔折射率: 114.2867 cm^3
• 极化性: 45.05862 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -2.36
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6