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

• ChemBase编号: 779888
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H23N3O3/c1-12-6-7-16-13(2)20(27-18(16)9-12)21(26)24-8-4-5-15(11-24)17-10-19(25)23-14(3)22-17/h6-7,9-10,15H,4-5,8,11H2,1-3H3,(H,22,23,25)
• InChIKey: ZEECUACEVNLVEO-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]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8657026
• LogD (pH = 7.4): 3.865703
• Log P: 3.8657138
• 摩尔折射率: 103.5476 cm^3
• 极化性: 39.725403 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: 0.94
• LOG S: -2.67
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 2