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

• ChemBase编号: 531661
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: N1(C(=O)CCC)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: CCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H28FN3O/c1-2-6-19(24)23-10-5-7-16(15-23)21-11-13-22(14-12-21)18-9-4-3-8-17(18)20/h3-4,8-9,16H,2,5-7,10-15H2,1H3
• InChIKey: ABYSDIPZDACBNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2478371
• LogD (pH = 7.4): 2.7237515
• Log P: 2.927319
• 摩尔折射率: 95.4825 cm^3
• 极化性: 36.340916 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.03
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2