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

• ChemBase编号: 591194
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNCC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN4O2/c1-14-9-23-16(11-22-14)10-21-13-19(26)7-4-8-24(18(19)25)12-15-5-2-3-6-17(15)20/h2-3,5-6,9,11,21,26H,4,7-8,10,12-13H2,1H3
• InChIKey: PXQNDEBAPWFCKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4713855
• LogD (pH = 7.4): 0.05451372
• Log P: 0.2982694
• 摩尔折射率: 95.134 cm^3
• 极化性: 36.931557 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: 1.19
• LOG S: -3.39
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6