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

• ChemBase编号: 580533
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1n[nH]c(c1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1n[nH]c(c1)C)F
• InChI: InChI=1S/C19H25FN4O3/c1-13-8-15(23-22-13)10-21-12-19(26)6-3-7-24(18(19)25)11-14-9-16(27-2)4-5-17(14)20/h4-5,8-9,21,26H,3,6-7,10-12H2,1-2H3,(H,22,23)
• InChIKey: BMGOYFQDUKQMEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.445507
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9907641
• LogD (pH = 7.4): 0.6185095
• Log P: 0.9483181
• 摩尔折射率: 100.1566 cm^3
• 极化性: 38.078114 Å^3
• 极化表面积: 90.48 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: 5
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.74
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7