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

• ChemBase编号: 501703
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCN(C)C
• Canonical SMILES: CN(CCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C20H33N3O2/c1-16(2)18-8-6-17(7-9-18)14-23-12-5-10-20(25,19(23)24)15-21-11-13-22(3)4/h6-9,16,21,25H,5,10-15H2,1-4H3
• InChIKey: GCJGHCFBAWGCSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3356615
• LogD (pH = 7.4): 0.17558293
• Log P: 1.9172509
• 摩尔折射率: 102.7594 cm^3
• 极化性: 40.185143 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.31
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8