2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 517860
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C20H34N4O3/c1-4-19-15(2)21-24(16(19)3)13-20(26)23-11-17(9-18(12-23)14-25)10-22-5-7-27-8-6-22/h17-18,25H,4-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: AOKKPIPCBJHVDX-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: [(3R*,5R*)-1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6887755
• LogD (pH = 7.4): -0.15473966
• Log P: 0.088734336
• 摩尔折射率: 117.5913 cm^3
• 极化性: 40.811817 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -3.32
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6