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

• ChemBase编号: 519676
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCc1nc2c([nH]1)ccc(c2)F)CC1CC1
• InChI: InChI=1S/C22H28FN3O3/c1-2-29-21(28)22(14-15-3-4-15)9-11-26(12-10-22)20(27)8-7-19-24-17-6-5-16(23)13-18(17)25-19/h5-6,13,15H,2-4,7-12,14H2,1H3,(H,24,25)
• InChIKey: QEIKGPRJRQYTCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-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): 2.59762
• LogD (pH = 7.4): 2.830722
• Log P: 2.8348005
• 摩尔折射率: 106.4835 cm^3
• 极化性: 42.44841 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: 2.37
• LOG S: -5.5
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6