1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 837827
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCc1scnc1C)NCc1ccccn1
• InChI: InChI=1S/C19H24N4O2S/c1-14-17(26-13-22-14)5-6-18(24)23-10-7-15(8-11-23)19(25)21-12-16-4-2-3-9-20-16/h2-4,9,13,15H,5-8,10-12H2,1H3,(H,21,25)
• InChIKey: WUARQMSYHVZFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.007798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6783755
• LogD (pH = 7.4): 0.6964557
• Log P: 0.69669133
• 摩尔折射率: 100.3545 cm^3
• 极化性: 38.685513 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.05
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6