2-(dimethylamino)-2-(3-methylphenyl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 349484
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)CCn1cncn1)c1cccc(c1)C)C
• InChI: InChI=1S/C19H28N6O/c1-16-5-4-6-17(13-16)18(22(2)3)19(26)24-10-7-23(8-11-24)9-12-25-15-20-14-21-25/h4-6,13-15,18H,7-12H2,1-3H3
• InChIKey: FKIDUKRCBZXVNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: N,N-dimethyl-1-(3-methylphenyl)-2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.509434
• LogD (pH = 7.4): 0.8122919
• Log P: 1.1485939
• 摩尔折射率: 115.304 cm^3
• 极化性: 39.47635 Å^3
• 极化表面积: 57.5 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: 1.35
• LOG S: -2.95
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6