1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 533389
• 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)CNCc1cn(nc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1cnn(c1)C)F
• InChI: InChI=1S/C19H25FN4O3/c1-23-11-14(10-22-23)9-21-13-19(26)6-3-7-24(18(19)25)12-15-8-16(27-2)4-5-17(15)20/h4-5,8,10-11,21,26H,3,6-7,9,12-13H2,1-2H3
• InChIKey: YNUIUQHVOWXTHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(1-methylpyrazol-4-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.79921
• LogD (pH = 7.4): -0.07018704
• Log P: 0.79096097
• 摩尔折射率: 110.7451 cm^3
• 极化性: 38.07552 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 0.32
• LOG S: -3.53
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7