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

• ChemBase编号: 425373
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: C1(=O)C(O)(CNCC=C)CCCN1CCC1CCCCC1
• Canonical SMILES: C=CCNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C17H30N2O2/c1-2-11-18-14-17(21)10-6-12-19(16(17)20)13-9-15-7-4-3-5-8-15/h2,15,18,21H,1,3-14H2
• InChIKey: NPYGXPFORAMCDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.74399334
• LogD (pH = 7.4): 0.88462955
• Log P: 2.141272
• 摩尔折射率: 85.5226 cm^3
• 极化性: 33.69475 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.46
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7