ethyl 1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 326105
• 分子式: C23H24F2N2O5
• 平均质量: 446.4438664
• 单一同位素质量: 446.16532832
• SMILES: C1(CN(C(=O)Nc2cc3c(OCO3)cc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1ccc2c(c1)OCO2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H24F2N2O5/c1-2-30-21(28)23(12-15-4-5-16(24)10-18(15)25)8-3-9-27(13-23)22(29)26-17-6-7-19-20(11-17)32-14-31-19/h4-7,10-11H,2-3,8-9,12-14H2,1H3,(H,26,29)
• InChIKey: ROPDKZPTJZZPJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(1,3-benzodioxol-5-ylamino)carbonyl]-3-(2,4-difluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.479424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0995073
• LogD (pH = 7.4): 4.099507
• Log P: 4.0995073
• 摩尔折射率: 112.5334 cm^3
• 极化性: 42.64467 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 4.28
• LOG S: -5.38
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4