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

• ChemBase编号: 663109
• 分子式: C20H27FN4O3
• 平均质量: 390.4517832
• 单一同位素质量: 390.20671896
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(CCc1c[nH]nc1)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(CCc1c[nH]nc1)C)F
• InChI: InChI=1S/C20H27FN4O3/c1-24(9-6-15-11-22-23-12-15)14-20(27)7-3-8-25(19(20)26)13-16-10-17(28-2)4-5-18(16)21/h4-5,10-12,27H,3,6-9,13-14H2,1-2H3,(H,22,23)
• InChIKey: CAUQWFUXSKARQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7713394
• LogD (pH = 7.4): -0.10937332
• Log P: 1.338994
• 摩尔折射率: 105.5788 cm^3
• 极化性: 39.913338 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.88
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 8