2-(hydroxymethyl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide

• ChemBase编号: 741358
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1ccccc1OCC(=C)C
• InChI: InChI=1S/C17H24N2O3/c1-13(2)12-22-16-9-4-3-8-15(16)18-17(21)19-10-6-5-7-14(19)11-20/h3-4,8-9,14,20H,1,5-7,10-12H2,2H3,(H,18,21)
• InChIKey: MFHASWKXUGDEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide
• 别名: 2-(hydroxymethyl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.844138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3617337
• LogD (pH = 7.4): 2.361719
• Log P: 2.361734
• 摩尔折射率: 87.4035 cm^3
• 极化性: 33.244858 Å^3
• 极化表面积: 61.8 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: 2.13
• LOG S: -3.24
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5