1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 490773
• 分子式: C19H22F2N4O2
• 平均质量: 376.4003864
• 单一同位素质量: 376.1710824
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H22F2N4O2/c1-13-8-24-15(10-23-13)9-22-12-19(27)6-3-7-25(18(19)26)11-14-4-2-5-16(20)17(14)21/h2,4-5,8,10,22,27H,3,6-7,9,11-12H2,1H3
• InChIKey: WITOTVAKMAHZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-hydroxy-3-({[(5-methyl-2-pyrazinyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.4494505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3286836
• LogD (pH = 7.4): 0.19721566
• Log P: 0.44097134
• 摩尔折射率: 95.3504 cm^3
• 极化性: 36.659344 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.77
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6