2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 593569
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H22FN5O2/c20-15-3-4-16-17(8-15)23-18(22-16)11-27-12-19(26)25-6-1-2-14(10-25)9-24-7-5-21-13-24/h3-5,7-8,13-14H,1-2,6,9-12H2,(H,22,23)
• InChIKey: BNVGPAGQYYETTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 5-fluoro-2-({2-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-2-oxoethoxy}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.262723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28110933
• LogD (pH = 7.4): 0.8173497
• Log P: 0.88678795
• 摩尔折射率: 97.8709 cm^3
• 极化性: 38.46958 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.56
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6