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

• ChemBase编号: 631687
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1ccccc1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H32N2O2/c1-19(2)22-11-9-21(10-12-22)17-26-16-6-14-24(28,23(26)27)18-25-15-13-20-7-4-3-5-8-20/h3-5,7-12,19,25,28H,6,13-18H2,1-2H3
• InChIKey: KOKJYPRWUHPXQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.453679
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8206787
• LogD (pH = 7.4): 2.193553
• Log P: 3.9117405
• 摩尔折射率: 114.1079 cm^3
• 极化性: 44.509167 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.64
• LOG S: -5.08
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8