2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-[(1-methylpiperidin-3-yl)methyl]acetamide

• ChemBase编号: 683722
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)NCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)COCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H23FN4O2/c1-22-6-2-3-12(9-22)8-19-17(23)11-24-10-16-20-14-5-4-13(18)7-15(14)21-16/h4-5,7,12H,2-3,6,8-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: HRZDLAAMLDFMPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• 别名: 2-[(5-fluoro-1H-benzimidazol-2-yl)methoxy]-N-[(1-methylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.264571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4656398
• LogD (pH = 7.4): -0.77141666
• Log P: 0.7748295
• 摩尔折射率: 89.0528 cm^3
• 极化性: 35.41594 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.69
• LOG S: -3.08
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6