6-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 379165
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N2CC(c3cc(ncn3)O)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C20H21N3O3/c1-12-5-6-15-13(2)19(26-17(15)8-12)20(25)23-7-3-4-14(10-23)16-9-18(24)22-11-21-16/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3,(H,21,22,24)
• InChIKey: KPIWFYPFNTYNAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-{1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3015645
• LogD (pH = 7.4): 3.3015468
• Log P: 3.3015673
• 摩尔折射率: 98.9232 cm^3
• 极化性: 37.960873 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.33
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 2