1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 681001
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O2/c1-2-11-23-12-7-17(8-13-23)16-20(25)24-14-9-21(26,10-15-24)18-3-5-19(22)6-4-18/h3-6,17,26H,2,7-16H2,1H3
• InChIKey: PCURHNFUCOBFEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 4-(4-fluorophenyl)-1-[(1-propylpiperidin-4-yl)acetyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.966674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.259905
• LogD (pH = 7.4): 0.13818902
• Log P: 2.0806248
• 摩尔折射率: 102.2762 cm^3
• 极化性: 39.49762 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.23
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5