N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1-(6-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 444016
• 分子式: C19H23FN6
• 平均质量: 354.4245232
• 单一同位素质量: 354.19682299
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C1CCN(c2cc(ncn2)C)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ncnc(c1)C)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C19H23FN6/c1-13-9-19(22-12-21-13)26-7-5-15(6-8-26)25(2)11-18-23-16-4-3-14(20)10-17(16)24-18/h3-4,9-10,12,15H,5-8,11H2,1-2H3,(H,23,24)
• InChIKey: MDEPZNHAGZRJQJ-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-1-(6-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1-(6-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(6-methylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.080717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.957082
• LogD (pH = 7.4): 1.373562
• Log P: 2.1370127
• 摩尔折射率: 100.5735 cm^3
• 极化性: 38.683 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.83
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4