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

• ChemBase编号: 478775
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccccc1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H30N2O2/c1-18(2)21-11-9-20(10-12-21)16-25-14-6-13-23(27,22(25)26)17-24-15-19-7-4-3-5-8-19/h3-5,7-12,18,24,27H,6,13-17H2,1-2H3
• InChIKey: BBGSTWKGUMLTGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.69162816
• LogD (pH = 7.4): 2.285392
• Log P: 3.6230793
• 摩尔折射率: 109.3529 cm^3
• 极化性: 42.740147 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.67
• LOG S: -5.01
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7