3-[(3R,4S)-4-(morpholin-4-yl)-1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 387668
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)cc(n[nH]1)c1ccccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C22H30N4O3/c27-12-4-7-18-16-26(9-8-21(18)25-10-13-29-14-11-25)22(28)20-15-19(23-24-20)17-5-2-1-3-6-17/h1-3,5-6,15,18,21,27H,4,7-14,16H2,(H,23,24)/t18-,21+/m1/s1
• InChIKey: MOUABUFJVWZPKT-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 9.385252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88795143
• LogD (pH = 7.4): 0.80545676
• Log P: 1.1008055
• 摩尔折射率: 113.3316 cm^3
• 极化性: 44.40266 Å^3
• 极化表面积: 81.69 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: 2
• Log P: -0.27
• LOG S: -3.19
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6