(2S)-2-methoxy-2-phenyl-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 624763
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)[C@H](c1ccccc1)OC
• Canonical SMILES: CO[C@H](C(=O)N1CCN(CC1)CCn1cncn1)c1ccccc1
• InChI: InChI=1S/C17H23N5O2/c1-24-16(15-5-3-2-4-6-15)17(23)21-10-7-20(8-11-21)9-12-22-14-18-13-19-22/h2-6,13-14,16H,7-12H2,1H3/t16-/m0/s1
• InChIKey: DIPNENBYKLUBTG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-methoxy-2-phenyl-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: (2S)-2-methoxy-2-phenyl-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-[(2S)-2-methoxy-2-phenylacetyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35524577
• LogD (pH = 7.4): 0.5307392
• Log P: 0.56955254
• 摩尔折射率: 103.2872 cm^3
• 极化性: 35.04603 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 0.86
• LOG S: -2.34
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6