2-fluoro-N-[4-(4-{[(5-methylpyrazin-2-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 417589
• 分子式: C24H26FN5O
• 平均质量: 419.4945432
• 单一同位素质量: 419.2121387
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NCc3ncc(nc3)C)CC2)cc1
• Canonical SMILES: Cc1cnc(cn1)CNC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C24H26FN5O/c1-17-14-27-20(15-26-17)16-28-18-10-12-30(13-11-18)21-8-6-19(7-9-21)29-24(31)22-4-2-3-5-23(22)25/h2-9,14-15,18,28H,10-13,16H2,1H3,(H,29,31)
• InChIKey: KVSQTORXHYSCGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[4-(4-{[(5-methylpyrazin-2-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2-fluoro-N-[4-(4-{[(5-methylpyrazin-2-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2-fluoro-N-[4-(4-{[(5-methyl-2-pyrazinyl)methyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.1641035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1602835
• LogD (pH = 7.4): 1.5711914
• Log P: 2.4616048
• 摩尔折射率: 120.761 cm^3
• 极化性: 45.13885 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 2.17
• LOG S: -5.59
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6