1-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 647094
• 分子式: C24H34FN3O3
• 平均质量: 431.5434632
• 单一同位素质量: 431.25842018
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CCC(N2CCC(C(=O)NC(C)C)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)CCC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C24H34FN3O3/c1-17(2)26-24(31)19-9-13-27(14-10-19)21-11-15-28(16-12-21)23(30)8-7-22(29)18-3-5-20(25)6-4-18/h3-6,17,19,21H,7-16H2,1-2H3,(H,26,31)
• InChIKey: BWINIPOHONNDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl}-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-[4-(4-fluorophenyl)-4-oxobutanoyl]-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.977588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4946806
• LogD (pH = 7.4): 0.24517763
• Log P: 1.4289007
• 摩尔折射率: 118.9054 cm^3
• 极化性: 45.690224 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -3.59
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6