N-(3-chloro-4-fluorophenyl)-3-[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 685144
• 分子式: C18H19ClFN3O3
• 平均质量: 379.8131632
• 单一同位素质量: 379.10989738
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(c(cc2)F)Cl)ocnc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)c1cnco1
• InChI: InChI=1S/C18H19ClFN3O3/c19-14-9-13(2-3-15(14)20)22-17(24)4-1-12-5-7-23(8-6-12)18(25)16-10-21-11-26-16/h2-3,9-12H,1,4-8H2,(H,22,24)
• InChIKey: XNHDESDHZNEHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-[1-(1,3-oxazol-5-ylcarbonyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.02046
• LogD (pH = 7.4): 2.02046
• Log P: 2.0204601
• 摩尔折射率: 96.3732 cm^3
• 极化性: 35.66338 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.15
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5