N-(4-fluoro-2-methylphenyl)-3-{1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 517154
• 分子式: C23H32FN3O3
• 平均质量: 417.5168832
• 单一同位素质量: 417.24277012
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C23H32FN3O3/c1-17-15-19(24)9-10-20(17)25-21(28)11-8-18-5-2-14-27(16-18)23(30)7-4-13-26-12-3-6-22(26)29/h9-10,15,18H,2-8,11-14,16H2,1H3,(H,25,28)
• InChIKey: PLRJQZDPIPXYFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-{1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-{1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-3-yl}propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-{1-[4-(2-oxo-1-pyrrolidinyl)butanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.162793
• LogD (pH = 7.4): 2.1627932
• Log P: 2.1627934
• 摩尔折射率: 115.3251 cm^3
• 极化性: 43.409653 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: 1.62
• LOG S: -4.37
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8