1-(1-cyclobutylpiperidin-3-yl)-4-(4-fluorophenyl)piperazine

• ChemBase编号: 540227
• 分子式: C19H28FN3
• 平均质量: 317.4441232
• 单一同位素质量: 317.22672613
• SMILES: N1(CC(N2CCN(c3ccc(cc3)F)CC2)CCC1)C1CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C1CCC1
• InChI: InChI=1S/C19H28FN3/c20-16-6-8-18(9-7-16)21-11-13-22(14-12-21)19-5-2-10-23(15-19)17-3-1-4-17/h6-9,17,19H,1-5,10-15H2
• InChIKey: KATMUWLOAYXOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclobutylpiperidin-3-yl)-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-(1-cyclobutylpiperidin-3-yl)-4-(4-fluorophenyl)piperazine
• 别名: 1-(1-cyclobutyl-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): -0.10808972
• LogD (pH = 7.4): 1.1881902
• Log P: 3.4654534
• 摩尔折射率: 93.7956 cm^3
• 极化性: 35.925014 Å^3
• 极化表面积: 9.72 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: 2.29
• LOG S: -2.78
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3