4-fluoro-N-({1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 831917
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C24H29FN2O2/c1-17(2)14-18-5-7-21(8-6-18)24(29)27-13-3-4-19(16-27)15-26-23(28)20-9-11-22(25)12-10-20/h5-12,17,19H,3-4,13-16H2,1-2H3,(H,26,28)
• InChIKey: IVMRIDOZXVUCJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-{[1-(4-isobutylbenzoyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.489874
• LogD (pH = 7.4): 4.4898744
• Log P: 4.4898744
• 摩尔折射率: 114.1533 cm^3
• 极化性: 42.847504 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.85
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5