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

• ChemBase编号: 368882
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: s1c(nnc1CCNC1CCN(c2c(c(ccc2)C)C)CC1)N
• Canonical SMILES: Nc1nnc(s1)CCNC1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C17H25N5S/c1-12-4-3-5-15(13(12)2)22-10-7-14(8-11-22)19-9-6-16-20-21-17(18)23-16/h3-5,14,19H,6-11H2,1-2H3,(H2,18,21)
• InChIKey: VYRZDCUQYOCNAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.976208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7934203
• LogD (pH = 7.4): 0.31786424
• Log P: 2.416913
• 摩尔折射率: 98.8693 cm^3
• 极化性: 36.242935 Å^3
• 极化表面积: 67.07 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: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.28
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5