N-[(4-acetamidophenyl)methyl]-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]acetamide

• ChemBase编号: 513639
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(c2nccs2)CCCC1)CC(=O)NCc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(CN1CCCCC1c1nccs1)NCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C19H24N4O2S/c1-14(24)22-16-7-5-15(6-8-16)12-21-18(25)13-23-10-3-2-4-17(23)19-20-9-11-26-19/h5-9,11,17H,2-4,10,12-13H2,1H3,(H,21,25)(H,22,24)
• InChIKey: UTMPDDGCMCXDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-acetamidophenyl)methyl]-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-[(4-acetamidophenyl)methyl]-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]acetamide
• 别名: N-[4-(acetylamino)benzyl]-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.23911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93197256
• LogD (pH = 7.4): 1.5481081
• Log P: 1.5658245
• 摩尔折射率: 103.3025 cm^3
• 极化性: 39.32525 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.45
• LOG S: -3.16
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6