(2S)-2-amino-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one

• ChemBase编号: 553163
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(c(cn[nH]1)CC)C1CCN(C(=O)[C@@H](N)CCC)CC1
• Canonical SMILES: CCC[C@@H](C(=O)N1CCC(CC1)c1[nH]ncc1CC)N
• InChI: InChI=1S/C15H26N4O/c1-3-5-13(16)15(20)19-8-6-12(7-9-19)14-11(4-2)10-17-18-14/h10,12-13H,3-9,16H2,1-2H3,(H,17,18)/t13-/m0/s1
• InChIKey: GOEYXOHIPZPBPK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]pentan-1-one
• 别名: ((1S)-1-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}butyl)amine

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2756501
• LogD (pH = 7.4): 0.33693308
• Log P: 1.4042
• 摩尔折射率: 81.3076 cm^3
• 极化性: 31.160604 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.96
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5