(2S,3R)-2-amino-3-hydroxy-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 607774
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H]([C@H](O)C)N)CC1)c1cc(ccc1)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)N)O
• InChI: InChI=1S/C19H26N4O2/c1-12-4-3-5-15(10-12)16-11-21-22-18(16)14-6-8-23(9-7-14)19(25)17(20)13(2)24/h3-5,10-11,13-14,17,24H,6-9,20H2,1-2H3,(H,21,22)/t13-,17+/m1/s1
• InChIKey: IXGKTWDVEDVMGE-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-3-hydroxy-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: (2S,3R)-2-amino-3-hydroxy-1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}butan-1-one
• 别名: (2R,3S)-3-amino-4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 14.148751
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3133967
• LogD (pH = 7.4): 0.38012302
• Log P: 1.0094306
• 摩尔折射率: 98.6803 cm^3
• 极化性: 39.051254 Å^3
• 极化表面积: 95.24 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: 4
• 质子供体: 3
• Log P: 2.41
• LOG S: -3.75
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 4