ethyl 1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 321350
• 分子式: C25H28FNO5
• 平均质量: 441.4919232
• 单一同位素质量: 441.19515122
• SMILES: C1(CN(C(=O)CCc2cc3c(OCO3)cc2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1ccc2c(c1)OCO2)Cc1ccccc1F
• InChI: InChI=1S/C25H28FNO5/c1-2-30-24(29)25(15-19-6-3-4-7-20(19)26)12-5-13-27(16-25)23(28)11-9-18-8-10-21-22(14-18)32-17-31-21/h3-4,6-8,10,14H,2,5,9,11-13,15-17H2,1H3
• InChIKey: RCGBLABTQUAJBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3280144
• LogD (pH = 7.4): 4.328015
• Log P: 4.328015
• 摩尔折射率: 116.5081 cm^3
• 极化性: 45.42139 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: 4.42
• LOG S: -4.19
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6