1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}pent-4-en-1-one

• ChemBase编号: 498137
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: N1(C(=O)CCC=C)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O/c1-2-3-6-20(25)24-11-4-5-19(16-24)23-14-12-22(13-15-23)18-9-7-17(21)8-10-18/h2,7-10,19H,1,3-6,11-16H2
• InChIKey: AGNJWOXVFRZDSP-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}pent-4-en-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}pent-4-en-1-one
• 别名: 1-(4-fluorophenyl)-4-[1-(4-pentenoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.97203326
• LogD (pH = 7.4): 2.649653
• Log P: 3.0678997
• 摩尔折射率: 100.1276 cm^3
• 极化性: 37.93663 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.13
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5