3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 776819
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NCc2nc(cs2)CC)ccc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)Nc1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H24N4O2S/c1-2-15-13-26-17(21-15)12-20-19(25)22-16-8-6-7-14(11-16)18(24)23-9-4-3-5-10-23/h6-8,11,13H,2-5,9-10,12H2,1H3,(H2,20,22,25)
• InChIKey: XGLJRUPXLZARMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-N'-[3-(piperidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.172229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5376587
• LogD (pH = 7.4): 2.5377815
• Log P: 2.5377836
• 摩尔折射率: 103.8746 cm^3
• 极化性: 38.650192 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.22
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5