3-(6-methylpyridin-3-yl)-1-[1-(thiophene-2-carbonyl)piperidin-3-yl]urea

• ChemBase编号: 777935
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: N1(C(=O)c2sccc2)CC(NC(=O)Nc2cnc(cc2)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(nc1)C)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C17H20N4O2S/c1-12-6-7-13(10-18-12)19-17(23)20-14-4-2-8-21(11-14)16(22)15-5-3-9-24-15/h3,5-7,9-10,14H,2,4,8,11H2,1H3,(H2,19,20,23)
• InChIKey: LPMQTOFROJPKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methylpyridin-3-yl)-1-[1-(thiophene-2-carbonyl)piperidin-3-yl]urea
• IUPAC传统名: 3-(6-methylpyridin-3-yl)-1-[1-(thiophene-2-carbonyl)piperidin-3-yl]urea
• 别名: N-(6-methylpyridin-3-yl)-N'-[1-(2-thienylcarbonyl)piperidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 12.4318075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3883339
• LogD (pH = 7.4): 1.4914383
• Log P: 1.4929436
• 摩尔折射率: 93.9909 cm^3
• 极化性: 34.987602 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.15
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3