ethyl 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 737132
• 分子式: C22H26F3NO5
• 平均质量: 441.4407496
• 单一同位素质量: 441.1763076
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1=C(C)OCCO1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H26F3NO5/c1-3-29-20(28)21(14-16-6-4-5-7-17(16)22(23,24)25)8-10-26(11-9-21)19(27)18-15(2)30-12-13-31-18/h4-7H,3,8-14H2,1-2H3
• InChIKey: IPRJFXXYLHCLMJ-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-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7788036
• LogD (pH = 7.4): 2.7788038
• Log P: 2.778804
• 摩尔折射率: 109.2749 cm^3
• 极化性: 40.780537 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: 4.11
• LOG S: -4.19
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4