1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[(propylamino)methyl]piperidin-2-one

• ChemBase编号: 567660
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCCC
• Canonical SMILES: CCCNCC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C16H23FN2O2/c1-2-9-18-12-16(21)8-5-10-19(15(16)20)11-13-6-3-4-7-14(13)17/h3-4,6-7,18,21H,2,5,8-12H2,1H3
• InChIKey: WJSJBBPDBUORSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[(propylamino)methyl]piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[(propylamino)methyl]piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-3-hydroxy-3-[(propylamino)methyl]-2-piperidinone

理论计算性质

Provided by Chembridge

• Log P: 2.29
• LOG S: -2.79
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 80.0385 cm^3
• 极化性: 31.034554 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.458136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.492751
• LogD (pH = 7.4): -0.37451667
• Log P: 1.6756294