N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pent-4-enamide

• ChemBase编号: 854724
• 分子式: C22H34N2O
• 平均质量: 342.51816
• 单一同位素质量: 342.26711372
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)CCC=C
• Canonical SMILES: C=CCCC(=O)N(CC1CCN(CC1)CCc1ccccc1C)CC
• InChI: InChI=1S/C22H34N2O/c1-4-6-11-22(25)24(5-2)18-20-12-15-23(16-13-20)17-14-21-10-8-7-9-19(21)3/h4,7-10,20H,1,5-6,11-18H2,2-3H3
• InChIKey: ZIDDVVUCRKQXOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7538459
• LogD (pH = 7.4): 2.1927533
• Log P: 4.0735197
• 摩尔折射率: 107.5588 cm^3
• 极化性: 41.444267 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.68
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8