4-phenyl-N-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 615772
• 分子式: C22H22N4O2S
• 平均质量: 406.50068
• 单一同位素质量: 406.14634696
• SMILES: N1(C(=O)c2nsnc2)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C22H22N4O2S/c27-21(19-10-8-18(9-11-19)17-6-2-1-3-7-17)23-13-16-5-4-12-26(15-16)22(28)20-14-24-29-25-20/h1-3,6-11,14,16H,4-5,12-13,15H2,(H,23,27)
• InChIKey: FILTYWXCXHUQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-phenyl-N-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methyl}benzamide
• 别名: N-{[1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0731215
• LogD (pH = 7.4): 3.0731218
• Log P: 3.0731218
• 摩尔折射率: 114.6855 cm^3
• 极化性: 43.804134 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.72
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5