4-(1H-imidazol-1-ylmethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 766259
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1c(NC(=O)N2CCC(Cn3cncc3)CC2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cncc1)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6OS/c25-18(21-17-20-16(22-26-17)15-4-2-1-3-5-15)24-9-6-14(7-10-24)12-23-11-8-19-13-23/h1-5,8,11,13-14H,6-7,9-10,12H2,(H,20,21,22,25)
• InChIKey: PSKBCFQBQAVKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• 别名: 4-(1H-imidazol-1-ylmethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.220396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4102778
• LogD (pH = 7.4): 2.9841452
• Log P: 3.0605643
• 摩尔折射率: 113.4877 cm^3
• 极化性: 38.371197 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.56
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4