2-methyl-4-[1-(5-phenoxyfuran-2-carbonyl)piperidin-4-yl]pyrimidine

• ChemBase编号: 626276
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3)C)CC2)oc(cc1)Oc1ccccc1
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-15-22-12-9-18(23-15)16-10-13-24(14-11-16)21(25)19-7-8-20(27-19)26-17-5-3-2-4-6-17/h2-9,12,16H,10-11,13-14H2,1H3
• InChIKey: UFLNOXSGQRVXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[1-(5-phenoxyfuran-2-carbonyl)piperidin-4-yl]pyrimidine
• IUPAC传统名: 2-methyl-4-[1-(5-phenoxyfuran-2-carbonyl)piperidin-4-yl]pyrimidine
• 别名: 2-methyl-4-[1-(5-phenoxy-2-furoyl)piperidin-4-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7081041
• LogD (pH = 7.4): 2.7084026
• Log P: 2.7084064
• 摩尔折射率: 100.4912 cm^3
• 极化性: 38.41855 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.39
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4