N-[(3,4-difluorophenyl)methyl]-3-[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 384251
• 分子式: C21H24F2N4O2
• 平均质量: 402.4376664
• 单一同位素质量: 402.18673247
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C21H24F2N4O2/c1-14-10-25-19(12-24-14)21(29)27-8-2-3-15(13-27)5-7-20(28)26-11-16-4-6-17(22)18(23)9-16/h4,6,9-10,12,15H,2-3,5,7-8,11,13H2,1H3,(H,26,28)
• InChIKey: QRPHIELMJGCHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(5-methyl-2-pyrazinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.856025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5639573
• LogD (pH = 7.4): 1.5639586
• Log P: 1.5639589
• 摩尔折射率: 104.0808 cm^3
• 极化性: 39.20924 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -5.58
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6