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

• ChemBase编号: 759521
• 分子式: C23H31NO5
• 平均质量: 401.49594
• 单一同位素质量: 401.2202231
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C23H31NO5/c1-3-27-22(26)23(11-7-10-19-8-5-4-6-9-19)12-14-24(15-13-23)21(25)20-18(2)28-16-17-29-20/h4-6,8-9H,3,7,10-17H2,1-2H3
• InChIKey: GUYCIPVCNWNXND-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-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7900925
• LogD (pH = 7.4): 2.7900927
• Log P: 2.7900927
• 摩尔折射率: 112.5032 cm^3
• 极化性: 43.228245 Å^3
• 极化表面积: 65.07 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: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.4
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6