ethyl 1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 825142
• 分子式: C24H32FN3O4
• 平均质量: 445.5269832
• 单一同位素质量: 445.23768474
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCc1nc2c([nH]1)ccc(c2)F)CC1CCCCO1
• InChI: InChI=1S/C24H32FN3O4/c1-2-31-23(30)24(16-18-5-3-4-14-32-18)10-12-28(13-11-24)22(29)9-8-21-26-19-7-6-17(25)15-20(19)27-21/h6-7,15,18H,2-5,8-14,16H2,1H3,(H,26,27)
• InChIKey: WGIZVYWTZVTECV-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]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.900875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4463394
• LogD (pH = 7.4): 2.6794415
• Log P: 2.6835196
• 摩尔折射率: 117.6282 cm^3
• 极化性: 46.834763 Å^3
• 极化表面积: 84.52 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: 1
• Log P: 2.13
• LOG S: -5.66
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6