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

• ChemBase编号: 537048
• 分子式: C21H32FN3
• 平均质量: 345.4972832
• 单一同位素质量: 345.25802626
• SMILES: N1(CC(N2CCN(c3ccc(cc3)F)CC2)CCC1)C1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C21H32FN3/c22-18-8-10-20(11-9-18)23-13-15-24(16-14-23)21-7-4-12-25(17-21)19-5-2-1-3-6-19/h8-11,19,21H,1-7,12-17H2
• InChIKey: BOFDCVVTLUVPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexylpiperidin-3-yl)-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-(1-cyclohexylpiperidin-3-yl)-4-(4-fluorophenyl)piperazine
• 别名: 1-(1-cyclohexyl-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): 0.7246674
• LogD (pH = 7.4): 1.5033092
• Log P: 4.354591
• 摩尔折射率: 102.9976 cm^3
• 极化性: 39.611027 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: -3.48
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3