6-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrazine-2-carboxamide

• ChemBase编号: 745303
• 分子式: C18H20F2N4O2
• 平均质量: 362.3738064
• 单一同位素质量: 362.15543234
• SMILES: n1c(C(=O)N)cncc1N1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1cncc(n1)C(=O)N)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H20F2N4O2/c19-13-3-2-12(14(20)6-13)7-18(11-25)4-1-5-24(10-18)16-9-22-8-15(23-16)17(21)26/h2-3,6,8-9,25H,1,4-5,7,10-11H2,(H2,21,26)
• InChIKey: TXKZTTACZGXIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrazine-2-carboxamide
• 别名: 6-[3-(2,4-difluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.190416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6532373
• LogD (pH = 7.4): 1.6532388
• Log P: 1.6532382
• 摩尔折射率: 93.1079 cm^3
• 极化性: 34.282547 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.89
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5