N-[1-(3-methylpyridin-2-yl)ethyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine

• ChemBase编号: 707895
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: s1c(nnc1c1ccccc1)N1CCC(NC(c2ncccc2C)C)CC1
• Canonical SMILES: CC(c1ncccc1C)NC1CCN(CC1)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C21H25N5S/c1-15-7-6-12-22-19(15)16(2)23-18-10-13-26(14-11-18)21-25-24-20(27-21)17-8-4-3-5-9-17/h3-9,12,16,18,23H,10-11,13-14H2,1-2H3
• InChIKey: UEEUVIMYAHRNJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96250117
• LogD (pH = 7.4): 2.5674498
• Log P: 3.8795724
• 摩尔折射率: 122.0177 cm^3
• 极化性: 42.79974 Å^3
• 极化表面积: 53.94 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: 3.2
• LOG S: -2.39
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5