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

• ChemBase编号: 773959
• 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)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C22H29NO5/c1-3-26-21(25)22(10-9-18-7-5-4-6-8-18)11-13-23(14-12-22)20(24)19-17(2)27-15-16-28-19/h4-8H,3,9-16H2,1-2H3
• InChIKey: RCDAPEDRAMDRSP-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)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3455238
• LogD (pH = 7.4): 2.345524
• Log P: 2.345524
• 摩尔折射率: 107.9022 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: 3.61
• LOG S: -4.66
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5