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

• ChemBase编号: 841793
• 分子式: C16H28N2O2
• 平均质量: 280.40572
• 单一同位素质量: 280.21507815
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCC=C
• Canonical SMILES: C=CCNCC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C16H28N2O2/c1-2-10-17-13-16(20)9-6-11-18(15(16)19)12-14-7-4-3-5-8-14/h2,14,17,20H,1,3-13H2
• InChIKey: JFTGQTWDGZFCIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1106082
• LogD (pH = 7.4): 0.5180146
• Log P: 1.7746571
• 摩尔折射率: 80.8446 cm^3
• 极化性: 31.852737 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: 2.84
• LOG S: -2.69
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6