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

• ChemBase编号: 719048
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCc1nccnc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCc1cnccn1)F
• InChI: InChI=1S/C20H25FN4O3/c1-28-17-3-4-18(21)15(11-17)13-25-10-2-6-20(27,19(25)26)14-23-7-5-16-12-22-8-9-24-16/h3-4,8-9,11-12,23,27H,2,5-7,10,13-14H2,1H3
• InChIKey: GFAJTWLQICYDAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451437
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6785436
• LogD (pH = 7.4): -1.0792311
• Log P: 0.2462407
• 摩尔折射率: 101.7051 cm^3
• 极化性: 39.4735 Å^3
• 极化表面积: 87.58 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: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.21
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8