1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 370661
• 分子式: C19H22F2N4O2
• 平均质量: 376.4003864
• 单一同位素质量: 376.1710824
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCc1nccnc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1cnccn1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H22F2N4O2/c20-16-3-2-14(10-17(16)21)12-25-9-1-5-19(27,18(25)26)13-23-6-4-15-11-22-7-8-24-15/h2-3,7-8,10-11,23,27H,1,4-6,9,12-13H2
• InChIKey: LOIWFLWNSOPZQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-{[(2-pyrazin-2-ylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3781705
• LogD (pH = 7.4): -0.7788579
• Log P: 0.54661393
• 摩尔折射率: 95.4583 cm^3
• 极化性: 36.661427 Å^3
• 极化表面积: 78.35 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: -0.18
• LOG S: -3.1
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7