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

• ChemBase编号: 464284
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1ncc(nc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1cnc(cn1)C)F
• InChI: InChI=1S/C20H25FN4O3/c1-14-9-24-16(11-23-14)10-22-13-20(27)6-3-7-25(19(20)26)12-15-8-17(28-2)4-5-18(15)21/h4-5,8-9,11,22,27H,3,6-7,10,12-13H2,1-2H3
• InChIKey: XFKJFWBYRTWOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4494505
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6290568
• LogD (pH = 7.4): -0.10315755
• Log P: 0.14059813
• 摩尔折射率: 101.5972 cm^3
• 极化性: 39.471523 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.62
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7