(3S)-4-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 321621
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC2)CC)C)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H20ClN5O2/c1-3-21-8-9-23(12(2)16(21)24)17(25)15-11-22(20-19-15)10-13-6-4-5-7-14(13)18/h4-7,11-12H,3,8-10H2,1-2H3/t12-/m0/s1
• InChIKey: MNQXGESQUPPAFL-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-4-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-1-ethyl-3-methylpiperazin-2-one
• 别名: (3S)-4-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-ethyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.629253
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9050305
• LogD (pH = 7.4): 1.9050306
• Log P: 1.9050306
• 摩尔折射率: 106.2093 cm^3
• 极化性: 35.772545 Å^3
• 极化表面积: 71.33 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: 2.59
• LOG S: -1.76
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3