1-(4-fluorophenyl)-4-(1-propylpiperidin-4-yl)piperazine

• ChemBase编号: 528694
• 分子式: C18H28FN3
• 平均质量: 305.4334232
• 单一同位素质量: 305.22672613
• SMILES: N1(c2ccc(cc2)F)CCN(C2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H28FN3/c1-2-9-20-10-7-18(8-11-20)22-14-12-21(13-15-22)17-5-3-16(19)4-6-17/h3-6,18H,2,7-15H2,1H3
• InChIKey: BKBXULSSBMLYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-(1-propylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-(1-propylpiperidin-4-yl)piperazine
• 别名: 1-(4-fluorophenyl)-4-(1-propyl-4-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7332976
• LogD (pH = 7.4): 0.6122553
• Log P: 2.9772477
• 摩尔折射率: 91.4768 cm^3
• 极化性: 34.812824 Å^3
• 极化表面积: 9.72 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: 2.87
• LOG S: -2.87
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4