1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 824779
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1nc(ccc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1cccc(n1)C)F
• InChI: InChI=1S/C21H26FN3O3/c1-15-5-3-6-17(24-15)12-23-14-21(27)9-4-10-25(20(21)26)13-16-11-18(28-2)7-8-19(16)22/h3,5-8,11,23,27H,4,9-10,12-14H2,1-2H3
• InChIKey: AQZCEFKUOMNCCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7024555
• LogD (pH = 7.4): 0.95454025
• Log P: 1.3582705
• 摩尔折射率: 103.7541 cm^3
• 极化性: 40.337025 Å^3
• 极化表面积: 74.69 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: 1.34
• LOG S: -1.87
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7