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

• ChemBase编号: 640298
• 分子式: C17H26FN3O
• 平均质量: 307.4062432
• 单一同位素质量: 307.20599069
• SMILES: N1(C(=O)CN(CC)CC)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: CCN(CC(=O)N1CCCC(C1)Nc1ccc(cc1)F)CC
• InChI: InChI=1S/C17H26FN3O/c1-3-20(4-2)13-17(22)21-11-5-6-16(12-21)19-15-9-7-14(18)8-10-15/h7-10,16,19H,3-6,11-13H2,1-2H3
• InChIKey: QFCMOIBWNHITHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(diethylamino)-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}ethanone
• 别名: 1-[(diethylamino)acetyl]-N-(4-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6490292
• LogD (pH = 7.4): 1.1618031
• Log P: 1.9049437
• 摩尔折射率: 88.8959 cm^3
• 极化性: 33.38692 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -2.58
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3