N-(3-chloro-4-fluorophenyl)-3-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 482626
• 分子式: C21H25ClFN3O3
• 平均质量: 421.8929032
• 单一同位素质量: 421.15684758
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C21H25ClFN3O3/c1-13(2)18-12-19(29-25-18)21(28)26-9-7-14(8-10-26)3-6-20(27)24-15-4-5-17(23)16(22)11-15/h4-5,11-14H,3,6-10H2,1-2H3,(H,24,27)
• InChIKey: DIJGVRVRJRIDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[(3-isopropyl-5-isoxazolyl)carbonyl]-4-piperidinyl}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): 3.8180058
• LogD (pH = 7.4): 3.8180063
• Log P: 3.8180063
• 摩尔折射率: 110.8987 cm^3
• 极化性: 41.065247 Å^3
• 极化表面积: 75.44 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: 3.68
• LOG S: -6.81
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5