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

• ChemBase编号: 401688
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(=O)N(CCN(C)C)C)ccc3)CC2)ncsc1
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)c1cscn1)C)C
• InChI: InChI=1S/C21H28N4O3S/c1-23(2)11-12-24(3)20(26)16-5-4-6-18(13-16)28-17-7-9-25(10-8-17)21(27)19-14-29-15-22-19/h4-6,13-15,17H,7-12H2,1-3H3
• InChIKey: YIOMWUXXOWCSDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(1,3-thiazol-4-ylcarbonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5699632
• LogD (pH = 7.4): 0.18534808
• Log P: 1.2847295
• 摩尔折射率: 114.6413 cm^3
• 极化性: 43.300064 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.41
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6