N-[4-(3-methoxyphenyl)phenyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 793095
• 分子式: C22H22N4O3S
• 平均质量: 422.50008
• 单一同位素质量: 422.14126158
• SMILES: N1(C(=O)c2nsnc2)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C22H22N4O3S/c1-29-19-6-2-4-16(12-19)15-7-9-18(10-8-15)24-21(27)17-5-3-11-26(14-17)22(28)20-13-23-30-25-20/h2,4,6-10,12-13,17H,3,5,11,14H2,1H3,(H,24,27)
• InChIKey: LVTZNUUIEKSDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxamide
• 别名: N-(3'-methoxy-4-biphenylyl)-1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.9221115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1924143
• LogD (pH = 7.4): 3.1924143
• Log P: 3.1924143
• 摩尔折射率: 117.4386 cm^3
• 极化性: 44.692234 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 3.61
• LOG S: -5.25
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4