ethyl 1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 573792
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: C1(CN(C(=O)CCc2nc3c([nH]2)cccc3)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1nc2c([nH]1)cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H28FN3O3/c1-2-32-24(31)25(16-18-8-10-19(26)11-9-18)14-5-15-29(17-25)23(30)13-12-22-27-20-6-3-4-7-21(20)28-22/h3-4,6-11H,2,5,12-17H2,1H3,(H,27,28)
• InChIKey: BINVYVTUFTXPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.622955
• LogD (pH = 7.4): 3.8526485
• Log P: 3.8566499
• 摩尔折射率: 119.0771 cm^3
• 极化性: 47.23023 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -6.02
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6