6-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 546431
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C21H23N3O3/c1-12-6-7-16-14(3)20(27-19(16)13(12)2)21(26)24-8-4-5-15(10-24)17-9-18(25)23-11-22-17/h6-7,9,11,15H,4-5,8,10H2,1-3H3,(H,22,23,25)
• InChIKey: RTIKXVYFSOWLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-{1-[(3,6,7-trimethyl-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): 3.814986
• LogD (pH = 7.4): 3.814968
• Log P: 3.8149886
• 摩尔折射率: 103.9644 cm^3
• 极化性: 39.72492 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: 1.12
• LOG S: -2.82
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 2