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

• ChemBase编号: 418239
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(Cc1nccnc1)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(Cc1cnccn1)C)F
• InChI: InChI=1S/C20H25FN4O3/c1-24(13-16-11-22-7-8-23-16)14-20(27)6-3-9-25(19(20)26)12-15-10-17(28-2)4-5-18(15)21/h4-5,7-8,10-11,27H,3,6,9,12-14H2,1-2H3
• InChIKey: NFCQHXISYVUYEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.440999
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0688568
• LogD (pH = 7.4): 0.26047045
• Log P: 0.3922759
• 摩尔折射率: 102.3004 cm^3
• 极化性: 39.544926 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.62
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7