ethyl 1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 677857
• 分子式: C24H28FN3O3
• 平均质量: 425.4958232
• 单一同位素质量: 425.21146999
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C24H28FN3O3/c1-2-30-23(29)24(12-15-31-19-6-4-3-5-7-19)10-13-28(14-11-24)17-22-26-20-9-8-18(25)16-21(20)27-22/h3-9,16H,2,10-15,17H2,1H3,(H,26,27)
• InChIKey: GJSORYZFHJWBQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.080299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.783933
• LogD (pH = 7.4): 3.8296494
• Log P: 3.8906379
• 摩尔折射率: 116.2448 cm^3
• 极化性: 46.38294 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.77
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7