ethyl 1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 517404
• 分子式: C18H29NO4
• 平均质量: 323.42716
• 单一同位素质量: 323.20965841
• SMILES: C1(C(=O)OCC)(CN(Cc2oc(c(c2)C)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1oc(c(c1)C)C)C(=O)OCC
• InChI: InChI=1S/C18H29NO4/c1-5-22-17(20)18(8-10-21-4)7-6-9-19(13-18)12-16-11-14(2)15(3)23-16/h11H,5-10,12-13H2,1-4H3
• InChIKey: NRSBUKFVKPRGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(4,5-dimethyl-2-furyl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3805986
• LogD (pH = 7.4): 1.3321021
• Log P: 2.626623
• 摩尔折射率: 90.71 cm^3
• 极化性: 35.08158 Å^3

Provided by Chembridge

• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -2.27