3-[(4-acetamidopiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzamide

• ChemBase编号: 637080
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(ncns1)NC(=O)c1cc(CN2CCC(NC(=O)C)CC2)ccc1
• Canonical SMILES: CC(=O)NC1CCN(CC1)Cc1cccc(c1)C(=O)Nc1ncns1
• InChI: InChI=1S/C17H21N5O2S/c1-12(23)20-15-5-7-22(8-6-15)10-13-3-2-4-14(9-13)16(24)21-17-18-11-19-25-17/h2-4,9,11,15H,5-8,10H2,1H3,(H,20,23)(H,18,19,21,24)
• InChIKey: MSMWMUNVOZCUSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-acetamidopiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzamide
• IUPAC传统名: 3-[(4-acetamidopiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzamide
• 别名: 3-{[4-(acetylamino)piperidin-1-yl]methyl}-N-1,2,4-thiadiazol-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 10.446258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0770454
• LogD (pH = 7.4): 0.6205282
• Log P: 1.0806006
• 摩尔折射率: 99.4548 cm^3
• 极化性: 36.64819 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.17
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5