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

• ChemBase编号: 395420
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: C1(=O)C(O)(CNCc2cc(ccc2)C)CCCN1C
• Canonical SMILES: Cc1cccc(c1)CNCC1(O)CCCN(C1=O)C
• InChI: InChI=1S/C15H22N2O2/c1-12-5-3-6-13(9-12)10-16-11-15(19)7-4-8-17(2)14(15)18/h3,5-6,9,16,19H,4,7-8,10-11H2,1-2H3
• InChIKey: ICNZUCNJFXRAFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.453715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7774223
• LogD (pH = 7.4): -0.19502932
• Log P: 1.1670185
• 摩尔折射率: 75.5907 cm^3
• 极化性: 29.446245 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.35
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4