2-{[(4-fluorophenyl)methyl](methyl)amino}-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 444705
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: N1(C(=O)CN(Cc2ccc(F)cc2)C)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)c1ncc[nH]1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c1-22(11-14-4-6-16(19)7-5-14)13-17(24)23-10-2-3-15(12-23)18-20-8-9-21-18/h4-9,15H,2-3,10-13H2,1H3,(H,20,21)
• InChIKey: PXNKQVPOXGNIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• 别名: (4-fluorobenzyl){2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}methylamine

理论计算性质

JChem

• Acid pKa: 12.868153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7163995
• LogD (pH = 7.4): 1.3999668
• Log P: 1.6059417
• 摩尔折射率: 91.555 cm^3
• 极化性: 34.975285 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: 1.8
• LOG S: -3.15
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5