(2R)-2-amino-4-methyl-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pentan-1-one

• ChemBase编号: 635532
• 分子式: C14H26N6O
• 平均质量: 294.39584
• 单一同位素质量: 294.21680948
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)N1CCN(CC1)CCn1ncnc1)N)C
• InChI: InChI=1S/C14H26N6O/c1-12(2)9-13(15)14(21)19-6-3-18(4-7-19)5-8-20-11-16-10-17-20/h10-13H,3-9,15H2,1-2H3/t13-/m1/s1
• InChIKey: DVJNYKCLEPHFTF-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-4-methyl-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pentan-1-one
• IUPAC传统名: (2R)-2-amino-4-methyl-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pentan-1-one
• 别名: (2R)-4-methyl-1-oxo-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pentan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9632154
• LogD (pH = 7.4): -1.4001681
• Log P: -0.29401076
• 摩尔折射率: 94.0031 cm^3
• 极化性: 31.816359 Å^3
• 极化表面积: 80.28 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: 1
• Log P: -0.14
• LOG S: -2.54
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6