N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 556216
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C18H25FN4O/c1-22-10-4-3-5-14(22)7-9-18(24)23(2)12-17-20-15-8-6-13(19)11-16(15)21-17/h6,8,11,14H,3-5,7,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: SJJYDNRUUUTQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.078478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5344094
• LogD (pH = 7.4): -0.022497864
• Log P: 1.8426013
• 摩尔折射率: 92.0214 cm^3
• 极化性: 36.553658 Å^3
• 极化表面积: 52.23 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: 2.2
• LOG S: -3.5
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5