1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}but-2-yn-1-one

• ChemBase编号: 354737
• 分子式: C17H19F2NO2
• 平均质量: 307.3350664
• 单一同位素质量: 307.13838529
• SMILES: N1(C(=O)C#CC)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)(CO)Cc1ccc(cc1F)F
• InChI: InChI=1S/C17H19F2NO2/c1-2-4-16(22)20-8-3-7-17(11-20,12-21)10-13-5-6-14(18)9-15(13)19/h5-6,9,21H,3,7-8,10-12H2,1H3
• InChIKey: PKKIOBZSLFNPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}but-2-yn-1-one
• IUPAC传统名: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}but-2-yn-1-one
• 别名: [1-(2-butynoyl)-3-(2,4-difluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059444
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8351543
• LogD (pH = 7.4): 2.8351545
• Log P: 2.8351545
• 摩尔折射率: 80.8156 cm^3
• 极化性: 29.978895 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.99
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4