3-{[1-(but-3-enoyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

• ChemBase编号: 516194
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(c1cc(OC2CCN(C(=O)CC=C)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: C=CCC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C21H31N3O3/c1-5-7-20(25)24-12-10-18(11-13-24)27-19-9-6-8-17(16-19)21(26)23(4)15-14-22(2)3/h5-6,8-9,16,18H,1,7,10-15H2,2-4H3
• InChIKey: ZSSRKUWRNBIVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(but-3-enoyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• IUPAC传统名: 3-{[1-(but-3-enoyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• 别名: 3-{[1-(3-butenoyl)-4-piperidinyl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6276639
• LogD (pH = 7.4): 0.12764706
• Log P: 1.2270285
• 摩尔折射率: 108.4064 cm^3
• 极化性: 41.382137 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.69
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7