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

• ChemBase编号: 581720
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C1(=O)C(O)(CNCc2occc2)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccco1)CCc1ccccc1
• InChI: InChI=1S/C19H24N2O3/c22-18-19(23,15-20-14-17-8-4-13-24-17)10-5-11-21(18)12-9-16-6-2-1-3-7-16/h1-4,6-8,13,20,23H,5,9-12,14-15H2
• InChIKey: FGVAQWYMGUFNQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.982838 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
• Acid pKa: 12.450948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.29337162
• LogD (pH = 7.4): 1.3488538
• Log P: 1.7269781
• 摩尔折射率: 92.308 cm^3

Provided by Chembridge

• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.29