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

• ChemBase编号: 696605
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(CC=C)C)O
• Canonical SMILES: C=CCN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H22F2N2O2/c1-3-8-20(2)12-17(23)7-4-9-21(16(17)22)11-13-5-6-14(18)15(19)10-13/h3,5-6,10,23H,1,4,7-9,11-12H2,2H3
• InChIKey: FODAJBUXZROETM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90320706
• LogD (pH = 7.4): 0.8271183
• Log P: 2.0532987
• 摩尔折射率: 85.4397 cm^3
• 极化性: 32.33692 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.81
• LOG S: -3.11
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6