ethyl 1-(2H-1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 512064
• 分子式: C23H24FNO5
• 平均质量: 413.4387632
• 单一同位素质量: 413.16385109
• SMILES: C1(CN(C(=O)c2cc3c(OCO3)cc2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc2c(c1)OCO2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H24FNO5/c1-2-28-22(27)23(13-16-4-7-18(24)8-5-16)10-3-11-25(14-23)21(26)17-6-9-19-20(12-17)30-15-29-19/h4-9,12H,2-3,10-11,13-15H2,1H3
• InChIKey: RMXVXENATYKQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2H-1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2H-1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(1,3-benzodioxol-5-ylcarbonyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9032805
• LogD (pH = 7.4): 3.9032807
• Log P: 3.9032807
• 摩尔折射率: 107.8557 cm^3
• 极化性: 41.54559 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: 4.21
• LOG S: -3.26
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4