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

• ChemBase编号: 631836
• 分子式: C17H20N6S2
• 平均质量: 372.5109
• 单一同位素质量: 372.11908667
• SMILES: s1c(nnc1c1ccccc1)N1CCC(NCc2c(nns2)C)CC1
• Canonical SMILES: Cc1nnsc1CNC1CCN(CC1)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C17H20N6S2/c1-12-15(25-22-19-12)11-18-14-7-9-23(10-8-14)17-21-20-16(24-17)13-5-3-2-4-6-13/h2-6,14,18H,7-11H2,1H3
• InChIKey: QAMIXLVYYVSDLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11185481
• LogD (pH = 7.4): 1.8274418
• Log P: 2.7861345
• 摩尔折射率: 113.8353 cm^3
• 极化性: 38.789898 Å^3
• 极化表面积: 66.83 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: 2.92
• LOG S: -3.4
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5