2-tert-butyl-5-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 732822
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccncc2)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)N1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C19H24N4O3/c1-19(2,3)18-21-12-15(16(24)22-18)17(25)23-10-6-14(7-11-23)26-13-4-8-20-9-5-13/h4-5,8-9,12,14H,6-7,10-11H2,1-3H3,(H,21,22,24)
• InChIKey: HOZJTFHVXSKIKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-tert-butyl-5-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-tert-butyl-5-{[4-(pyridin-4-yloxy)piperidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.882346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2405152
• LogD (pH = 7.4): 2.9305143
• Log P: 2.9742112
• 摩尔折射率: 98.0426 cm^3
• 极化性: 37.149364 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.6
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4