N-(3-chloro-4-fluorophenyl)-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 623108
• 分子式: C19H20ClFN4O2
• 平均质量: 390.8391032
• 单一同位素质量: 390.1258818
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl)c1nccnc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C19H20ClFN4O2/c20-15-11-14(2-3-16(15)21)24-18(26)4-1-13-5-9-25(10-6-13)19(27)17-12-22-7-8-23-17/h2-3,7-8,11-13H,1,4-6,9-10H2,(H,24,26)
• InChIKey: SZBJTOSMZQFNNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-[1-(2-pyrazinylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1090727
• LogD (pH = 7.4): 2.109073
• Log P: 2.109073
• 摩尔折射率: 101.1005 cm^3
• 极化性: 37.828613 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.93
• LOG S: -5.48
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5