2-(2-chloro-6-fluorophenyl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide

• ChemBase编号: 865695
• 分子式: C17H18ClFN4O
• 平均质量: 348.8024232
• 单一同位素质量: 348.11531712
• SMILES: N1(c2nccnc2)CC(NC(=O)Cc2c(F)cccc2Cl)CCC1
• Canonical SMILES: O=C(Cc1c(F)cccc1Cl)NC1CCCN(C1)c1nccnc1
• InChI: InChI=1S/C17H18ClFN4O/c18-14-4-1-5-15(19)13(14)9-17(24)22-12-3-2-8-23(11-12)16-10-20-6-7-21-16/h1,4-7,10,12H,2-3,8-9,11H2,(H,22,24)
• InChIKey: SATVRORULORQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide
• 别名: 2-(2-chloro-6-fluorophenyl)-N-(1-pyrazin-2-ylpiperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.051759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3088062
• LogD (pH = 7.4): 2.308914
• Log P: 2.308916
• 摩尔折射率: 90.8342 cm^3
• 极化性: 34.234867 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.63
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4