ethyl 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 497892
• 分子式: C22H29NO5
• 平均质量: 387.46936
• 单一同位素质量: 387.20457303
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(C(=O)OCC)(CCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1=C(C)OCCO1)CCc1ccccc1
• InChI: InChI=1S/C22H29NO5/c1-3-26-21(25)22(12-10-18-8-5-4-6-9-18)11-7-13-23(16-22)20(24)19-17(2)27-14-15-28-19/h4-6,8-9H,3,7,10-16H2,1-2H3
• InChIKey: GNSDDAZWALPNQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.501431
• LogD (pH = 7.4): 2.5014315
• Log P: 2.5014317
• 摩尔折射率: 107.7482 cm^3
• 极化性: 41.46464 Å^3
• 极化表面积: 65.07 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: 4.47
• LOG S: -4.7
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5