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

• ChemBase编号: 558040
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: N(C(=O)CCC=C)(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: C=CCCC(=O)N(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C20H30N2O/c1-3-4-12-20(23)22(15-13-18-9-6-5-7-10-18)17-19-11-8-14-21(2)16-19/h3,5-7,9-10,19H,1,4,8,11-17H2,2H3
• InChIKey: IXDIJSKEXRLOMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.13949452
• LogD (pH = 7.4): 1.8044599
• Log P: 3.2448468
• 摩尔折射率: 97.6702 cm^3
• 极化性: 37.910976 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.04
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8