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

• ChemBase编号: 393235
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N(C(=O)CC=C)(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: C=CCC(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C19H28N2O/c1-3-7-19(22)21(15-12-17-8-5-4-6-9-17)16-18-10-13-20(2)14-11-18/h3-6,8-9,18H,1,7,10-16H2,2H3
• InChIKey: DTQZIFGQTGGKLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.41810367
• LogD (pH = 7.4): 1.1964442
• Log P: 2.7587216
• 摩尔折射率: 93.168 cm^3
• 极化性: 36.064953 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.48
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7