3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 594823
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C1(=O)C(O)(CNCc2oc(cc2)C)CCCN1CCc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C20H26N2O3/c1-16-8-9-18(25-16)14-21-15-20(24)11-5-12-22(19(20)23)13-10-17-6-3-2-4-7-17/h2-4,6-9,21,24H,5,10-15H2,1H3
• InChIKey: FEBWRYNYVHDDJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-({[(5-methyl-2-furyl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450959
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13902555
• LogD (pH = 7.4): 1.5194801
• Log P: 1.9265394
• 摩尔折射率: 97.4577 cm^3
• 极化性: 37.747845 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.78
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7