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

• ChemBase编号: 373623
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCC(C)C
• Canonical SMILES: CC(CNCC1(O)CCCN(C1=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C18H28N2O2/c1-14(2)11-19-13-18(22)8-5-9-20(17(18)21)12-16-7-4-6-15(3)10-16/h4,6-7,10,14,19,22H,5,8-9,11-13H2,1-3H3
• InChIKey: GHICUJCZKPFKRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.461923
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.77938855
• LogD (pH = 7.4): 0.2069025
• Log P: 2.4113216
• 摩尔折射率: 89.3349 cm^3
• 极化性: 34.97431 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: 3.04
• LOG S: -3.44
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5