1-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-[(4-chlorophenyl)sulfanyl]ethan-1-one

• ChemBase编号: 845729
• 分子式: C17H22ClN5OS
• 平均质量: 379.90748
• 单一同位素质量: 379.12335903
• SMILES: n1nc(cn1CC1CCN(C(=O)CSc2ccc(Cl)cc2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN5OS/c18-14-1-3-16(4-2-14)25-12-17(24)22-7-5-13(6-8-22)10-23-11-15(9-19)20-21-23/h1-4,11,13H,5-10,12,19H2
• InChIKey: FRAZROZEFUEONR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-[(4-chlorophenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-(4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-[(4-chlorophenyl)sulfanyl]ethanone
• 别名: ({1-[(1-{[(4-chlorophenyl)thio]acetyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amine

理论计算性质

JChem

• Acid pKa: 18.848284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0282636
• LogD (pH = 7.4): 0.6368191
• Log P: 1.5372744
• 摩尔折射率: 113.0201 cm^3
• 极化性: 39.28147 Å^3
• 极化表面积: 77.04 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: 1
• Log P: 1.09
• LOG S: -2.9
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6