3-hydroxy-1-[(3-methylphenyl)methyl]-3-{[(2-phenylpropan-2-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 851340
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(CNC(c1ccccc1)(C)C)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNC(c1ccccc1)(C)C
• InChI: InChI=1S/C23H30N2O2/c1-18-9-7-10-19(15-18)16-25-14-8-13-23(27,21(25)26)17-24-22(2,3)20-11-5-4-6-12-20/h4-7,9-12,15,24,27H,8,13-14,16-17H2,1-3H3
• InChIKey: YNSGXRWRLDRPQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5842303
• LogD (pH = 7.4): 2.1025388
• Log P: 3.5886433
• 摩尔折射率: 109.2603 cm^3
• 极化性: 42.74099 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.85
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6