N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 826365
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(=O)N(CCN(C)C)C)ccc3)CC2)sc(cc1)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(s1)C)C)C
• InChI: InChI=1S/C23H31N3O3S/c1-17-8-9-21(30-17)23(28)26-12-10-19(11-13-26)29-20-7-5-6-18(16-20)22(27)25(4)15-14-24(2)3/h5-9,16,19H,10-15H2,1-4H3
• InChIKey: VBETUWJOWXUHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-3-({1-[(5-methyl-2-thienyl)carbonyl]-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): -0.05586371
• LogD (pH = 7.4): 1.6994472
• Log P: 2.7988286
• 摩尔折射率: 121.7511 cm^3
• 极化性: 45.917065 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.74
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6