(2R)-2-amino-4-methyl-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pentan-1-one

• ChemBase编号: 445929
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)N1CCC(CC1)CCn1cccn1)N)C
• InChI: InChI=1S/C16H28N4O/c1-13(2)12-15(17)16(21)19-9-4-14(5-10-19)6-11-20-8-3-7-18-20/h3,7-8,13-15H,4-6,9-12,17H2,1-2H3/t15-/m1/s1
• InChIKey: KJZJJGPASMSXJR-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2946955
• LogD (pH = 7.4): 0.3206068
• Log P: 1.3807666
• 摩尔折射率: 95.7069 cm^3
• 极化性: 33.00122 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.74
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6