N-[2-(4-methoxyphenyl)ethyl]-3-methyl-N-[(1-methylpiperidin-4-yl)methyl]but-2-enamide

• ChemBase编号: 318349
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=O)(C=C(C)C)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)C=C(C)C)CC1CCN(CC1)C
• InChI: InChI=1S/C21H32N2O2/c1-17(2)15-21(24)23(16-19-9-12-22(3)13-10-19)14-11-18-5-7-20(25-4)8-6-18/h5-8,15,19H,9-14,16H2,1-4H3
• InChIKey: HVBLTXZAQYPNHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-3-methyl-N-[(1-methylpiperidin-4-yl)methyl]but-2-enamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-3-methyl-N-[(1-methylpiperidin-4-yl)methyl]but-2-enamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-3-methyl-N-[(1-methyl-4-piperidinyl)methyl]-2-butenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.030603243
• LogD (pH = 7.4): 1.5839458
• Log P: 3.146223
• 摩尔折射率: 104.9624 cm^3
• 极化性: 40.40518 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.28
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6