(2E)-N-ethyl-3-(furan-2-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)prop-2-enamide

• ChemBase编号: 499292
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C(=O)(/C=C/c1occc1)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)/C=C/c1ccco1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H32N2O2/c1-3-26(24(27)11-10-23-9-6-18-28-23)19-21-12-15-25(16-13-21)17-14-22-8-5-4-7-20(22)2/h4-11,18,21H,3,12-17,19H2,1-2H3/b11-10+
• InChIKey: TWHUQUYBDXPFMO-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-ethyl-3-(furan-2-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)prop-2-enamide
• IUPAC传统名: (2E)-N-ethyl-3-(furan-2-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)prop-2-enamide
• 别名: (2E)-N-ethyl-3-(2-furyl)-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)acrylamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8878389
• LogD (pH = 7.4): 2.3267467
• Log P: 4.207513
• 摩尔折射率: 116.4929 cm^3
• 极化性: 44.27031 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.58
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7