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

• ChemBase编号: 726260
• 分子式: C20H27FN4O3
• 平均质量: 390.4517832
• 单一同位素质量: 390.20671896
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCn1nc(cc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCn1ccc(n1)C)F
• InChI: InChI=1S/C20H27FN4O3/c1-15-6-10-25(23-15)11-8-22-14-20(27)7-3-9-24(19(20)26)13-16-12-17(28-2)4-5-18(16)21/h4-6,10,12,22,27H,3,7-9,11,13-14H2,1-2H3
• InChIKey: LDOILZXDGGSGGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9838098
• LogD (pH = 7.4): -0.43920884
• Log P: 0.9995789
• 摩尔折射率: 114.813 cm^3
• 极化性: 39.83394 Å^3
• 极化表面积: 79.62 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: 1.03
• LOG S: -2.93
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8