(3R,4R)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 464048
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCOCC3)CC2)O)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C19H23FN4O3/c20-14-3-1-2-13(10-14)18-15(11-21-22-18)19(26)24-5-4-16(17(25)12-24)23-6-8-27-9-7-23/h1-3,10-11,16-17,25H,4-9,12H2,(H,21,22)/t16-,17-/m1/s1
• InChIKey: GGCQKACTHCOWPK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 10.542656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5480561
• LogD (pH = 7.4): 0.7486742
• Log P: 0.86921084
• 摩尔折射率: 99.2205 cm^3
• 极化性: 38.563663 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.85
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 3