N-({1-[(3-ethenylphenyl)methyl]piperidin-3-yl}methyl)-2-hydroxyacetamide

• ChemBase编号: 831875
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(Cc2cc(C=C)ccc2)CC(CNC(=O)CO)CCC1
• Canonical SMILES: OCC(=O)NCC1CCCN(C1)Cc1cccc(c1)C=C
• InChI: InChI=1S/C17H24N2O2/c1-2-14-5-3-6-15(9-14)11-19-8-4-7-16(12-19)10-18-17(21)13-20/h2-3,5-6,9,16,20H,1,4,7-8,10-13H2,(H,18,21)
• InChIKey: KDQLKIQQZFHKEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-ethenylphenyl)methyl]piperidin-3-yl}methyl)-2-hydroxyacetamide
• IUPAC传统名: N-({1-[(3-ethenylphenyl)methyl]piperidin-3-yl}methyl)-2-hydroxyacetamide
• 别名: 2-hydroxy-N-{[1-(3-vinylbenzyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• 极化性: 33.042027 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
• Acid pKa: 13.635549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7958566
• LogD (pH = 7.4): -0.16956045
• Log P: 1.3662785
• 摩尔折射率: 85.534 cm^3

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.46