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

• ChemBase编号: 794905
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C22H29NO6/c1-3-26-21(25)22(11-14-28-18-7-5-4-6-8-18)9-12-23(13-10-22)20(24)19-17(2)27-15-16-29-19/h4-8H,3,9-16H2,1-2H3
• InChIKey: WZEBRXYERHNKFM-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-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6646241
• LogD (pH = 7.4): 1.6646245
• Log P: 1.6646245
• 摩尔折射率: 109.3948 cm^3
• 极化性: 42.164215 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.98
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 6