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

• ChemBase编号: 574208
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCC=C
• Canonical SMILES: C=CCNCC1(O)CCCN(C1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C17H24N2O2/c1-3-9-18-13-17(21)8-5-10-19(16(17)20)12-15-7-4-6-14(2)11-15/h3-4,6-7,11,18,21H,1,5,8-10,12-13H2,2H3
• InChIKey: HTEVOPITRZAAHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450728
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.98699224
• LogD (pH = 7.4): 0.6416337
• Log P: 1.8982683
• 摩尔折射率: 84.7534 cm^3
• 极化性: 32.891376 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: 2.36
• LOG S: -2.9
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6