1-(1-methyl-1H-pyrazole-5-carbonyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 690369
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2CCC(Cc3cc(no3)c3ccccc3)(CC2)O)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-23-18(7-10-21-23)19(25)24-11-8-20(26,9-12-24)14-16-13-17(22-27-16)15-5-3-2-4-6-15/h2-7,10,13,26H,8-9,11-12,14H2,1H3
• InChIKey: KKSCRTOQIZXZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-5-carbonyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-(2-methylpyrazole-3-carbonyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-[(3-phenylisoxazol-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.291898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96296436
• LogD (pH = 7.4): 0.96298254
• Log P: 0.9629828
• 摩尔折射率: 112.8863 cm^3
• 极化性: 39.130337 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.66
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4