N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pent-4-enamide

• ChemBase编号: 665768
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: N1(CC(NC(=O)CCC=C)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: C=CCCC(=O)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C21H32N2O/c1-4-5-8-21(24)22-20-7-6-13-23(16-20)15-19-11-9-18(10-12-19)14-17(2)3/h4,9-12,17,20H,1,5-8,13-16H2,2-3H3,(H,22,24)
• InChIKey: UTTWHWLSYGDXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pent-4-enamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pent-4-enamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.947762
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.781496
• LogD (pH = 7.4): 3.5550072
• Log P: 4.3773327
• 摩尔折射率: 101.8703 cm^3
• 极化性: 39.673805 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.91
• LOG S: -3.94
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7