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

• ChemBase编号: 790539
• 分子式: C21H26FNO5
• 平均质量: 391.4332432
• 单一同位素质量: 391.17950116
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1=C(C)OCCO1)Cc1ccccc1F
• InChI: InChI=1S/C21H26FNO5/c1-3-26-20(25)21(13-16-7-4-5-8-17(16)22)9-6-10-23(14-21)19(24)18-15(2)27-11-12-28-18/h4-5,7-8H,3,6,9-14H2,1-2H3
• InChIKey: MGBLMVKDSBOCBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1995642
• LogD (pH = 7.4): 2.199565
• Log P: 2.199565
• 摩尔折射率: 103.3636 cm^3
• 极化性: 39.338844 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.47
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4