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

• ChemBase编号: 359294
• 分子式: C24H24F2N4O2
• 平均质量: 438.4697664
• 单一同位素质量: 438.18673247
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C24H24F2N4O2/c25-19-8-6-17(13-20(19)26)14-29-22(31)9-7-16-3-2-12-30(15-16)24(32)18-4-1-5-21-23(18)28-11-10-27-21/h1,4-6,8,10-11,13,16H,2-3,7,9,12,14-15H2,(H,29,31)
• InChIKey: SLNGKHKVUVWHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(quinoxaline-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(quinoxaline-5-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[1-(5-quinoxalinylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.206699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8079119
• LogD (pH = 7.4): 2.8079157
• Log P: 2.8079157
• 摩尔折射率: 115.5675 cm^3
• 极化性: 44.871418 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: 2.23
• LOG S: -5.82
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6