(2S)-1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-methyl-2-(propan-2-yl)piperazine

• ChemBase编号: 483866
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: c1(C(=O)N2[C@H](CN(CC2)C)C(C)C)nnn(c1)Cc1ccc(Cl)cc1
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)C(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClN5O/c1-13(2)17-12-22(3)8-9-24(17)18(25)16-11-23(21-20-16)10-14-4-6-15(19)7-5-14/h4-7,11,13,17H,8-10,12H2,1-3H3/t17-/m1/s1
• InChIKey: IWXGJAXCOCXAID-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-methyl-2-(propan-2-yl)piperazine
• IUPAC传统名: (2S)-1-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-isopropyl-4-methylpiperazine
• 别名: (2S)-1-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-isopropyl-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3885194
• LogD (pH = 7.4): 2.9313672
• Log P: 3.1837804
• 摩尔折射率: 110.7001 cm^3
• 极化性: 37.86646 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.77
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3