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

• ChemBase编号: 538240
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(CNC(C)C)O
• Canonical SMILES: CC(NCC1(O)CCCN(C1=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C17H26N2O2/c1-13(2)18-12-17(21)8-5-9-19(16(17)20)11-15-7-4-6-14(3)10-15/h4,6-7,10,13,18,21H,5,8-9,11-12H2,1-3H3
• InChIKey: QKKHKKSMUSJUIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.456282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2134438
• LogD (pH = 7.4): -0.029788695
• Log P: 1.9404016
• 摩尔折射率: 84.7581 cm^3
• 极化性: 33.131153 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.82
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4