3-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

• ChemBase编号: 665698
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(N1C(CC=C)(CC=C)CCCC1)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: C=CCC1(CCCCN1C(=O)CC(=O)Nc1ccccc1C)CC=C
• InChI: InChI=1S/C21H28N2O2/c1-4-12-21(13-5-2)14-8-9-15-23(21)20(25)16-19(24)22-18-11-7-6-10-17(18)3/h4-7,10-11H,1-2,8-9,12-16H2,3H3,(H,22,24)
• InChIKey: NBYVVMAQJQPYDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
• IUPAC传统名: 3-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
• 别名: 3-(2,2-diallylpiperidin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.119609
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1307397
• LogD (pH = 7.4): 4.1307387
• Log P: 4.1307397
• 摩尔折射率: 103.4591 cm^3
• 极化性: 39.074764 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.75
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7