2-hydroxy-N-({1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 691648
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(CC(CNC(=O)CO)CCC1)C/C=C/c1ccccc1
• Canonical SMILES: OCC(=O)NCC1CCCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H24N2O2/c20-14-17(21)18-12-16-9-5-11-19(13-16)10-4-8-15-6-2-1-3-7-15/h1-4,6-8,16,20H,5,9-14H2,(H,18,21)/b8-4+
• InChIKey: UQAMVBHGJMNOQS-XBXARRHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.635751
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6214651
• LogD (pH = 7.4): 0.1326623
• Log P: 1.239492
• 摩尔折射率: 86.1663 cm^3
• 极化性: 33.046482 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: 1.6
• LOG S: -2.67
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6