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

• ChemBase编号: 430490
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCCC
• Canonical SMILES: CCCCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H32N2O2/c1-4-5-12-21-15-20(24)11-6-13-22(19(20)23)14-17-7-9-18(10-8-17)16(2)3/h7-10,16,21,24H,4-6,11-15H2,1-3H3
• InChIKey: AAJJGYNPWPPEPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.04811454
• LogD (pH = 7.4): 1.1352793
• Log P: 3.2225053
• 摩尔折射率: 98.6139 cm^3
• 极化性: 38.659924 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: 3.21
• LOG S: -4.37
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8