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

• ChemBase编号: 693554
• 分子式: C18H21FN6
• 平均质量: 340.3979432
• 单一同位素质量: 340.18117292
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C1CCN(c2ncccn2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ncccn1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C18H21FN6/c1-24(12-17-22-15-4-3-13(19)11-16(15)23-17)14-5-9-25(10-6-14)18-20-7-2-8-21-18/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3,(H,22,23)
• InChIKey: PFHRUYRAMOLWLR-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-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.080714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42470184
• LogD (pH = 7.4): 1.3421731
• Log P: 2.089971
• 摩尔折射率: 95.6145 cm^3
• 极化性: 36.92404 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: 2.99
• LOG S: -3.23
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4