ethyl 1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 538785
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: C1(CN(C(=O)CCc2nc3c([nH]2)ccc(c3)F)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1nc2c([nH]1)ccc(c2)F)CCc1ccccc1
• InChI: InChI=1S/C26H30FN3O3/c1-2-33-25(32)26(15-13-19-7-4-3-5-8-19)14-6-16-30(18-26)24(31)12-11-23-28-21-10-9-20(27)17-22(21)29-23/h3-5,7-10,17H,2,6,11-16,18H2,1H3,(H,28,29)
• InChIKey: YLMIEHMONQMVMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.900875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0640383
• LogD (pH = 7.4): 4.2971406
• Log P: 4.3012185
• 摩尔折射率: 123.6781 cm^3
• 极化性: 49.071636 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -6.4
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7