N-(4-fluoro-2-methylphenyl)-3-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 512863
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C23H25FN4O2/c1-15-13-17(24)9-10-19(15)25-21(29)11-8-16-5-4-12-28(14-16)23(30)22-18-6-2-3-7-20(18)26-27-22/h2-3,6-7,9-10,13,16H,4-5,8,11-12,14H2,1H3,(H,25,29)(H,26,27)
• InChIKey: BPPXFAIPRIOQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(1H-indazol-3-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.198503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8548014
• LogD (pH = 7.4): 3.854137
• Log P: 3.8548102
• 摩尔折射率: 115.5888 cm^3
• 极化性: 43.697845 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -6.6
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5