1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase编号: 671447
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1(C2CN(C(=O)CCc3nc4c([nH]3)ccc(c4)F)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H24FN5O/c1-2-25-11-9-22-20(25)14-4-3-10-26(13-14)19(27)8-7-18-23-16-6-5-15(21)12-17(16)24-18/h5-6,9,11-12,14H,2-4,7-8,10,13H2,1H3,(H,23,24)
• InChIKey: YWBPGOCBODVAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• 别名: 2-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.900876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.09523
• LogD (pH = 7.4): 1.9681014
• Log P: 2.0012312
• 摩尔折射率: 100.8175 cm^3
• 极化性: 39.51858 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.81
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5