1-(1-cyclohexylpiperidin-3-yl)-4-(2-fluorophenyl)piperazine

• ChemBase编号: 427911
• 分子式: C21H32FN3
• 平均质量: 345.4972832
• 单一同位素质量: 345.25802626
• SMILES: N1(CC(N2CCN(c3c(F)cccc3)CC2)CCC1)C1CCCCC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C21H32FN3/c22-20-10-4-5-11-21(20)24-15-13-23(14-16-24)19-9-6-12-25(17-19)18-7-2-1-3-8-18/h4-5,10-11,18-19H,1-3,6-9,12-17H2
• InChIKey: UUQMHHCHHWVABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexylpiperidin-3-yl)-4-(2-fluorophenyl)piperazine
• IUPAC传统名: 1-(1-cyclohexylpiperidin-3-yl)-4-(2-fluorophenyl)piperazine
• 别名: 1-(1-cyclohexyl-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): 0.8095814
• LogD (pH = 7.4): 1.5070975
• Log P: 4.354591
• 摩尔折射率: 102.9976 cm^3
• 极化性: 39.612347 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: 3.41
• LOG S: -3.67
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3