1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[methyl(pyridin-2-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 727518
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(Cc1ncccc1)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(Cc1ccccn1)C)F
• InChI: InChI=1S/C21H26FN3O3/c1-24(14-17-6-3-4-10-23-17)15-21(27)9-5-11-25(20(21)26)13-16-12-18(28-2)7-8-19(16)22/h3-4,6-8,10,12,27H,5,9,11,13-15H2,1-2H3
• InChIKey: OCLNHEPFUPZKKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31429762
• LogD (pH = 7.4): 1.293121
• Log P: 1.6099483
• 摩尔折射率: 104.4573 cm^3
• 极化性: 40.41153 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 1.34
• LOG S: -1.87
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7