N-[1-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methoxybenzamide

• ChemBase编号: 528430
• 分子式: C22H28N6O2S
• 平均质量: 440.56172
• 单一同位素质量: 440.19944517
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)N(C)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C22H28N6O2S/c1-26(2)22-23-14-17(31-22)15-27-12-9-16(10-13-27)28-20(8-11-24-28)25-21(29)18-6-4-5-7-19(18)30-3/h4-8,11,14,16H,9-10,12-13,15H2,1-3H3,(H,25,29)
• InChIKey: OEHRJJPCSTWGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methoxybenzamide
• IUPAC传统名: N-[2-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-2-methoxybenzamide
• 别名: N-[1-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.29169
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3210324
• LogD (pH = 7.4): 2.0816336
• Log P: 2.7594156
• 摩尔折射率: 135.1695 cm^3
• 极化性: 46.237843 Å^3
• 极化表面积: 75.52 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: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.27
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5