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

• ChemBase编号: 400253
• 分子式: C21H27ClFN3O3
• 平均质量: 423.9087832
• 单一同位素质量: 423.17249764
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(c(cc2)F)Cl)ON=C(C1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C21H27ClFN3O3/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/h4-5,11,13-14,19H,3,6-10,12H2,1-2H3,(H,24,27)
• InChIKey: RDQCNQSAXASBIG-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)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[1-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.110634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8777757
• LogD (pH = 7.4): 3.893064
• Log P: 3.8932626
• 摩尔折射率: 110.1425 cm^3
• 极化性: 41.965557 Å^3
• 极化表面积: 71.0 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: 4.78
• LOG S: -5.32
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5