1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(prop-2-en-1-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 722942
• 分子式: C16H20F2N2O2
• 平均质量: 310.3390064
• 单一同位素质量: 310.14928433
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCC=C
• Canonical SMILES: C=CCNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H20F2N2O2/c1-2-7-19-11-16(22)6-3-8-20(15(16)21)10-12-4-5-13(17)14(18)9-12/h2,4-5,9,19,22H,1,3,6-8,10-11H2
• InChIKey: PYRLTXODWRAYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(prop-2-en-1-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(prop-2-en-1-ylamino)methyl]piperidin-2-one
• 别名: 3-[(allylamino)methyl]-1-(3,4-difluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450728
• 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: 30.508339 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: -3.03
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6