N-{1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase编号: 664758
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: c1(noc(c1)C)C(=O)N1CCC(n2c(NC(=O)CCOc3ccccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1noc(c1)C)CCOc1ccccc1
• InChI: InChI=1S/C22H25N5O4/c1-16-15-19(25-31-16)22(29)26-12-8-17(9-13-26)27-20(7-11-23-27)24-21(28)10-14-30-18-5-3-2-4-6-18/h2-7,11,15,17H,8-10,12-14H2,1H3,(H,24,28)
• InChIKey: DQBCMYFAOKPDSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
• IUPAC传统名: N-{2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• 别名: N-(1-{1-[(5-methyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.469342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5397811
• LogD (pH = 7.4): 1.5398542
• Log P: 1.5398555
• 摩尔折射率: 126.3517 cm^3
• 极化性: 42.85892 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.84
• LOG S: -6.02
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7