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

• ChemBase编号: 491400
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C1(=O)C(O)(CNCCc2occc2)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1ccco1)CCc1ccccc1
• InChI: InChI=1S/C20H26N2O3/c23-19-20(24,16-21-12-9-18-8-4-15-25-18)11-5-13-22(19)14-10-17-6-2-1-3-7-17/h1-4,6-8,15,21,24H,5,9-14,16H2
• InChIKey: MDHRAWYYFQOYAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.453016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1544582
• LogD (pH = 7.4): 0.4306693
• Log P: 1.7869378
• 摩尔折射率: 97.1734 cm^3
• 极化性: 37.750153 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.36
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 8