1-(5-phenyl-1,3,4-thiadiazol-2-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-amine

• ChemBase编号: 827350
• 分子式: C19H25N7S
• 平均质量: 383.5137
• 单一同位素质量: 383.18921484
• SMILES: s1c(nnc1c1ccccc1)N1CCC(NCc2n(cnn2)C(C)C)CC1
• Canonical SMILES: CC(n1cnnc1CNC1CCN(CC1)c1nnc(s1)c1ccccc1)C
• InChI: InChI=1S/C19H25N7S/c1-14(2)26-13-21-22-17(26)12-20-16-8-10-25(11-9-16)19-24-23-18(27-19)15-6-4-3-5-7-15/h3-7,13-14,16,20H,8-12H2,1-2H3
• InChIKey: JDHLQZRMEAPHPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-phenyl-1,3,4-thiadiazol-2-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-amine
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-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): -0.28945276
• LogD (pH = 7.4): 1.4120077
• Log P: 1.9248911
• 摩尔折射率: 121.7238 cm^3
• 极化性: 41.46812 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.81
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6