N-{[1-(2,2-dimethylpent-4-en-1-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 655965
• 分子式: C15H28N2O
• 平均质量: 252.39562
• 单一同位素质量: 252.22016353
• SMILES: N1(CC(CC=C)(C)C)CC(CNC(=O)C)CCC1
• Canonical SMILES: C=CCC(CN1CCCC(C1)CNC(=O)C)(C)C
• InChI: InChI=1S/C15H28N2O/c1-5-8-15(3,4)12-17-9-6-7-14(11-17)10-16-13(2)18/h5,14H,1,6-12H2,2-4H3,(H,16,18)
• InChIKey: MJIWRESWNGZPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,2-dimethylpent-4-en-1-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[1-(2,2-dimethylpent-4-en-1-yl)piperidin-3-yl]methyl}acetamide
• 别名: N-{[1-(2,2-dimethylpent-4-en-1-yl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.50113
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5179948
• LogD (pH = 7.4): -0.51471835
• Log P: 1.9298047
• 摩尔折射率: 76.9213 cm^3
• 极化性: 30.13216 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.93
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6