N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine

• ChemBase编号: 538276
• 分子式: C20H26N6S
• 平均质量: 382.52564
• 单一同位素质量: 382.19396586
• SMILES: s1c(nnc1c1ccccc1)N1CCC(NC(c2nc(c[nH]2)C)CC)CC1
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC1CCN(CC1)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C20H26N6S/c1-3-17(18-21-13-14(2)22-18)23-16-9-11-26(12-10-16)20-25-24-19(27-20)15-7-5-4-6-8-15/h4-8,13,16-17,23H,3,9-12H2,1-2H3,(H,21,22)
• InChIKey: RBQNPDVPTPJGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
• IUPAC传统名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
• 别名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.936204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4456409
• LogD (pH = 7.4): 2.1468668
• Log P: 3.1109405
• 摩尔折射率: 121.0529 cm^3
• 极化性: 42.349438 Å^3
• 极化表面积: 69.73 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: 2.83
• LOG S: -3.4
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6