N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(pyrazin-2-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 642564
• 分子式: C21H24F2N4O2
• 平均质量: 402.4376664
• 单一同位素质量: 402.18673247
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)Cc1nccnc1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)Cc1cnccn1
• InChI: InChI=1S/C21H24F2N4O2/c22-18-5-3-16(10-19(18)23)12-26-20(28)6-4-15-2-1-9-27(14-15)21(29)11-17-13-24-7-8-25-17/h3,5,7-8,10,13,15H,1-2,4,6,9,11-12,14H2,(H,26,28)
• InChIKey: YOJCIGLRFWEOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(pyrazin-2-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(pyrazin-2-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[1-(pyrazin-2-ylacetyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.011755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4127505
• LogD (pH = 7.4): 1.4127539
• Log P: 1.412754
• 摩尔折射率: 103.5407 cm^3
• 极化性: 39.47778 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.65
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7