1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[(2-methylpropyl)amino]methyl}piperidin-2-one

• ChemBase编号: 331658
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCC(C)C
• Canonical SMILES: CC(CNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C17H24F2N2O2/c1-12(2)9-20-11-17(23)7-4-8-21(16(17)22)10-13-5-3-6-14(18)15(13)19/h3,5-6,12,20,23H,4,7-11H2,1-2H3
• InChIKey: NNRHAVDKIJXNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[(2-methylpropyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[(2-methylpropyl)amino]methyl}piperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-hydroxy-3-[(isobutylamino)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.461893
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.007406
• LogD (pH = 7.4): -0.021115012
• Log P: 2.1833043
• 摩尔折射率: 84.7265 cm^3
• 极化性: 32.58527 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.47
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5