N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pent-4-enamide

• ChemBase编号: 524767
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N(C1CC1)(C(=O)CCC=C)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: C=CCCC(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C22H32N2O2/c1-2-3-10-22(25)24(20-11-12-20)18-19-8-7-9-21(17-19)26-16-15-23-13-5-4-6-14-23/h2,7-9,17,20H,1,3-6,10-16,18H2
• InChIKey: DWEWGBXNBXFLKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pent-4-enamide
• IUPAC传统名: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pent-4-enamide
• 别名: N-cyclopropyl-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}-4-pentenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48610488
• LogD (pH = 7.4): 2.1432755
• Log P: 3.604126
• 摩尔折射率: 106.5804 cm^3
• 极化性: 41.513115 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -2.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 10