(2R)-2-amino-4-methyl-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pentan-1-one

• ChemBase编号: 761496
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)N1CCN(CC1)c1ncccc1C)N)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)11-14(17)16(21)20-9-7-19(8-10-20)15-13(3)5-4-6-18-15/h4-6,12,14H,7-11,17H2,1-3H3/t14-/m1/s1
• InChIKey: IXBNYLMBVLUXDT-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-4-methyl-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pentan-1-one
• IUPAC传统名: (2R)-2-amino-4-methyl-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pentan-1-one
• 别名: ((1R)-3-methyl-1-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]carbonyl}butyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8901942
• LogD (pH = 7.4): 0.76907325
• Log P: 1.9442546
• 摩尔折射率: 85.5329 cm^3
• 极化性: 32.754745 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.59
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4