1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}but-2-yn-1-one

• ChemBase编号: 773249
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: N1(C(=O)C#CC)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O/c1-2-4-19(24)23-10-3-5-18(15-23)22-13-11-21(12-14-22)17-8-6-16(20)7-9-17/h6-9,18H,3,5,10-15H2,1H3
• InChIKey: BRCJUHWOPYEMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}but-2-yn-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}but-2-yn-1-one
• 别名: 1-[1-(2-butynoyl)-3-piperidinyl]-4-(4-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1431662
• LogD (pH = 7.4): 2.7302165
• Log P: 3.02396
• 摩尔折射率: 94.8957 cm^3
• 极化性: 35.246235 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.73
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3