N-[2-(2,4-difluorophenyl)-1-[1-(2-acetamido-3-methylbutanoyl)piperidin-4-yl]ethyl]-N-methylpropanamide

• ChemBase编号: 383055
• 分子式: C24H35F2N3O3
• 平均质量: 451.5498064
• 单一同位素质量: 451.26464844
• SMILES: C(=O)(N1CCC(C(N(C(=O)CC)C)Cc2c(cc(cc2)F)F)CC1)C(NC(=O)C)C(C)C
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)C(C(C)C)NC(=O)C)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C24H35F2N3O3/c1-6-22(31)28(5)21(13-18-7-8-19(25)14-20(18)26)17-9-11-29(12-10-17)24(32)23(15(2)3)27-16(4)30/h7-8,14-15,17,21,23H,6,9-13H2,1-5H3,(H,27,30)
• InChIKey: HISWUBSFYAJOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(2-acetamido-3-methylbutanoyl)piperidin-4-yl]ethyl]-N-methylpropanamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(2-acetamido-3-methylbutanoyl)piperidin-4-yl]ethyl]-N-methylpropanamide
• 别名: N-[1-[1-(N-acetylvalyl)-4-piperidinyl]-2-(2,4-difluorophenyl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.624489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.541182
• LogD (pH = 7.4): 2.5411801
• Log P: 2.5411823
• 摩尔折射率: 119.1901 cm^3
• 极化性: 45.763775 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6