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

• ChemBase编号: 744663
• 分子式: C16H20F2N2O2
• 平均质量: 310.3390064
• 单一同位素质量: 310.14928433
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCC=C
• Canonical SMILES: C=CCNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C16H20F2N2O2/c1-2-8-19-11-16(22)7-4-9-20(15(16)21)10-12-5-3-6-13(17)14(12)18/h2-3,5-6,19,22H,1,4,7-11H2
• InChIKey: YKNFTOCVPBCIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[(prop-2-en-1-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(prop-2-en-1-ylamino)methyl]piperidin-2-one
• 别名: 3-[(allylamino)methyl]-1-(2,3-difluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2150097
• LogD (pH = 7.4): 0.41361615
• Log P: 1.6702509
• 摩尔折射率: 80.145 cm^3
• 极化性: 30.508196 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: 2.08
• LOG S: -2.94
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6