3-[1-(3-fluoropyridine-4-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 746853
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: C(=O)(c1c(F)cncc1)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)c1ccncc1F
• InChI: InChI=1S/C21H24FN3O3/c1-28-17-4-2-3-16(13-17)24-20(26)6-5-15-8-11-25(12-9-15)21(27)18-7-10-23-14-19(18)22/h2-4,7,10,13-15H,5-6,8-9,11-12H2,1H3,(H,24,26)
• InChIKey: YULQUBUBIXACBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-fluoropyridine-4-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-[1-(3-fluoropyridine-4-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• 别名: 3-[1-(3-fluoroisonicotinoyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1791503
• LogD (pH = 7.4): 2.1791787
• Log P: 2.1791792
• 摩尔折射率: 105.2878 cm^3
• 极化性: 39.27664 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.68
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6