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

• ChemBase编号: 424711
• 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(Cc1cnccc1)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(Cc1cccnc1)C)F
• InChI: InChI=1S/C21H26FN3O3/c1-24(13-16-5-3-9-23-12-16)15-21(27)8-4-10-25(20(21)26)14-17-11-18(28-2)6-7-19(17)22/h3,5-7,9,11-12,27H,4,8,10,13-15H2,1-2H3
• InChIKey: CBUNKZMAZOQSAJ-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-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.164653
• LogD (pH = 7.4): 0.60879546
• Log P: 1.5284765
• 摩尔折射率: 104.9795 cm^3
• 极化性: 40.41071 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