N-{3-[1-(cyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]propyl}acetamide

• ChemBase编号: 412717
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: N1(CC=C(CC1)CCCNC(=O)C)C1C=CCCC1
• Canonical SMILES: CC(=O)NCCCC1=CCN(CC1)C1CCCC=C1
• InChI: InChI=1S/C16H26N2O/c1-14(19)17-11-5-6-15-9-12-18(13-10-15)16-7-3-2-4-8-16/h3,7,9,16H,2,4-6,8,10-13H2,1H3,(H,17,19)
• InChIKey: FGQNJJYJQGCYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[1-(cyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]propyl}acetamide
• IUPAC传统名: N-{3-[1-(cyclohex-2-en-1-yl)-3,6-dihydro-2H-pyridin-4-yl]propyl}acetamide
• 别名: N-[3-(1-cyclohex-2-en-1-yl-1,2,3,6-tetrahydropyridin-4-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.138918
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4232292
• LogD (pH = 7.4): 0.107627675
• Log P: 1.8355625
• 摩尔折射率: 81.5835 cm^3
• 极化性: 31.00448 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: 1.86
• LOG S: -2.7
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5