6-{1-[3-(furan-2-yl)benzoyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 608289
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)c2cc(c3occc3)ccc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C21H21N3O3/c1-14-22-18(12-20(25)23-14)17-7-3-9-24(13-17)21(26)16-6-2-5-15(11-16)19-8-4-10-27-19/h2,4-6,8,10-12,17H,3,7,9,13H2,1H3,(H,22,23,25)
• InChIKey: JLHLLXNVIIIIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[3-(furan-2-yl)benzoyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[3-(furan-2-yl)benzoyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[3-(2-furyl)benzoyl]-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): 3.4277456
• LogD (pH = 7.4): 3.427746
• Log P: 3.427757
• 摩尔折射率: 102.2737 cm^3
• 极化性: 39.626877 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.71
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3