N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 360565
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)N(CCN(C)C)C)ccc2)CC1)C=C(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C=C(C)C)C)C
• InChI: InChI=1S/C22H33N3O3/c1-17(2)15-21(26)25-11-9-19(10-12-25)28-20-8-6-7-18(16-20)22(27)24(5)14-13-23(3)4/h6-8,15-16,19H,9-14H2,1-5H3
• InChIKey: CUGCQVOUHGQPCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.21

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0824921
• LogD (pH = 7.4): 0.6728198
• Log P: 1.7722012
• 摩尔折射率: 113.7376 cm^3
• 极化性: 43.223194 Å^3
• 极化表面积: 53.09 Å^2