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

• ChemBase编号: 468476
• 分子式: C16H18ClN5O2
• 平均质量: 347.79942
• 单一同位素质量: 347.11490252
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC2)C)C)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1N(C)CCN([C@H]1C)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H18ClN5O2/c1-11-15(23)20(2)7-8-22(11)16(24)14-10-21(19-18-14)9-12-5-3-4-6-13(12)17/h3-6,10-11H,7-9H2,1-2H3/t11-/m0/s1
• InChIKey: ZEUJKESFKQKTDO-NSHDSACASA-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}-1,3-dimethylpiperazin-2-one
• IUPAC传统名: (3S)-4-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-1,3-dimethylpiperazin-2-one
• 别名: (3S*)-4-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.661938
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5482225
• LogD (pH = 7.4): 1.5482227
• Log P: 1.5482227
• 摩尔折射率: 101.4607 cm^3
• 极化性: 33.94363 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.12
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3