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

• ChemBase编号: 549138
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H]([C@H](OC)C)N)CC1)c1cc(ccc1)C
• Canonical SMILES: CO[C@@H]([C@@H](C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)N)C
• InChI: InChI=1S/C20H28N4O2/c1-13-5-4-6-16(11-13)17-12-22-23-19(17)15-7-9-24(10-8-15)20(25)18(21)14(2)26-3/h4-6,11-12,14-15,18H,7-10,21H2,1-3H3,(H,22,23)/t14-,18+/m1/s1
• InChIKey: PPDHWFLNIMDGBL-KDOFPFPSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58171064
• LogD (pH = 7.4): 1.1031624
• Log P: 1.6525571
• 摩尔折射率: 103.4315 cm^3
• 极化性: 40.969162 Å^3
• 极化表面积: 84.24 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: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.42
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 5