N-({1-[(3-ethenylphenyl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 678525
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: N1(Cc2cc(C=C)ccc2)CC(CNC(=O)C)CCC1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C17H24N2O/c1-3-15-6-4-7-16(10-15)12-19-9-5-8-17(13-19)11-18-14(2)20/h3-4,6-7,10,17H,1,5,8-9,11-13H2,2H3,(H,18,20)
• InChIKey: VOOYRAQSZUKDAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-ethenylphenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(3-ethenylphenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-{[1-(3-vinylbenzyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.090065
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.97860897
• LogD (pH = 7.4): 0.6476873
• Log P: 2.1835265
• 摩尔折射率: 83.8318 cm^3
• 极化性: 32.444798 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.63
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5