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

• ChemBase编号: 390720
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N(C(=O)CCC=C)(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: C=CCCC(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C21H32N2O2/c1-4-5-6-21(24)23(17-19-11-14-22(2)15-12-19)16-13-18-7-9-20(25-3)10-8-18/h4,7-10,19H,1,5-6,11-17H2,2-3H3
• InChIKey: XISADABTDPVIJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13120653
• LogD (pH = 7.4): 1.4833416
• Log P: 3.045619
• 摩尔折射率: 104.2322 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8