1-[1-(5-methyl-2-phenylfuran-3-carbonyl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 658711
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C22H28N2O3/c1-16-15-20(21(27-16)17-5-3-2-4-6-17)22(26)24-11-7-18(8-12-24)23-13-9-19(25)10-14-23/h2-6,15,18-19,25H,7-14H2,1H3
• InChIKey: OZKJCZZCXKQVCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methyl-2-phenylfuran-3-carbonyl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[1-(5-methyl-2-phenylfuran-3-carbonyl)piperidin-4-yl]piperidin-4-ol
• 别名: 1'-(5-methyl-2-phenyl-3-furoyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6738225
• LogD (pH = 7.4): -0.07676682
• Log P: 1.5231373
• 摩尔折射率: 106.782 cm^3
• 极化性: 41.855663 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.65
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3