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

• ChemBase编号: 689612
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: C(#Cc1ccccc1)C(=O)N1CCC(Oc2cc(C(=O)N(CCN(C)C)C)ccc2)CC1
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C#Cc1ccccc1)C)C
• InChI: InChI=1S/C26H31N3O3/c1-27(2)18-19-28(3)26(31)22-10-7-11-24(20-22)32-23-14-16-29(17-15-23)25(30)13-12-21-8-5-4-6-9-21/h4-11,20,23H,14-19H2,1-3H3
• InChIKey: ZZVBANCNKZJVJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09323083
• LogD (pH = 7.4): 1.66208
• Log P: 2.7614615
• 摩尔折射率: 124.939 cm^3
• 极化性: 48.268795 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: 2.62
• LOG S: -4.44
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7