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

• ChemBase编号: 780032
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCNC
• Canonical SMILES: CNCCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H31N3O2/c1-15(2)17-7-5-16(6-8-17)13-22-12-4-9-19(24,18(22)23)14-21-11-10-20-3/h5-8,15,20-21,24H,4,9-14H2,1-3H3
• InChIKey: MLJFPBUUIMLMBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451484
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3837056
• LogD (pH = 7.4): -0.644025
• Log P: 1.5342029
• 摩尔折射率: 97.4647 cm^3
• 极化性: 38.34165 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 1.31
• LOG S: -2.75
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 8