4-(4-ethyl-2-methyl-1,3-thiazole-5-amido)-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 451773
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(c(nc(s1)C)CC)C(=O)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: CCc1nc(sc1C(=O)NC1CCN(CC1)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-16-17(26-13(2)20-16)18(24)21-15-9-11-23(12-10-15)19(25)22-14-7-5-4-6-8-14/h4-8,15H,3,9-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: LTYNAJAVNWQJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-2-methyl-1,3-thiazole-5-amido)-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-(4-ethyl-2-methyl-1,3-thiazole-5-amido)-N-phenylpiperidine-1-carboxamide
• 别名: 4-{[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]amino}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.323304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9550842
• LogD (pH = 7.4): 1.9551631
• Log P: 1.9551646
• 摩尔折射率: 103.5388 cm^3
• 极化性: 38.59178 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.56
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4