3-{[(furan-3-ylmethyl)amino]methyl}-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 646112
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCc1cocc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cocc1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H28N2O3/c1-16(2)19-6-4-17(5-7-19)13-23-10-3-9-21(25,20(23)24)15-22-12-18-8-11-26-14-18/h4-8,11,14,16,22,25H,3,9-10,12-13,15H2,1-2H3
• InChIKey: WPHQNFYGXUZVOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(furan-3-ylmethyl)amino]methyl}-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-{[(furan-3-ylmethyl)amino]methyl}-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-{[(3-furylmethyl)amino]methyl}-3-hydroxy-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4498415
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.26758564
• LogD (pH = 7.4): 2.0018954
• Log P: 2.763325
• 摩尔折射率: 101.8663 cm^3
• 极化性: 39.583267 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: 2.83
• LOG S: -4.22
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7