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

• ChemBase编号: 419504
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCC(=C)C
• Canonical SMILES: CC(=C)CNCC1(O)CCCN(C1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C18H26N2O2/c1-14(2)11-19-13-18(22)8-5-9-20(17(18)21)12-16-7-4-6-15(3)10-16/h4,6-7,10,19,22H,1,5,8-9,11-13H2,2-3H3
• InChIKey: DHIWGTYXAHNGBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.82714885
• LogD (pH = 7.4): 0.73173577
• Log P: 2.1416297
• 摩尔折射率: 89.0354 cm^3
• 极化性: 34.73496 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.36
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6