2-[1-(2,2-dimethylpent-4-en-1-yl)piperidin-4-yl]-N-methylacetamide

• ChemBase编号: 481107
• 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)CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)CC(CC=C)(C)C
• InChI: InChI=1S/C15H28N2O/c1-5-8-15(2,3)12-17-9-6-13(7-10-17)11-14(18)16-4/h5,13H,1,6-12H2,2-4H3,(H,16,18)
• InChIKey: BPPRGUYWVITZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpent-4-en-1-yl)piperidin-4-yl]-N-methylacetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpent-4-en-1-yl)piperidin-4-yl]-N-methylacetamide
• 别名: 2-[1-(2,2-dimethylpent-4-en-1-yl)piperidin-4-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.434568
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3493539
• LogD (pH = 7.4): -0.21814433
• Log P: 2.0760684
• 摩尔折射率: 77.0524 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: 2.25
• LOG S: -2.96
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6