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

• ChemBase编号: 709687
• 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)cn(nc1)c1ccccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H30N4O3/c27-12-4-5-18-16-25(9-8-21(18)24-10-13-29-14-11-24)22(28)19-15-23-26(17-19)20-6-2-1-3-7-20/h1-3,6-7,15,17-18,21,27H,4-5,8-14,16H2/t18-,21+/m1/s1
• InChIKey: BRFMJKLOABYKRA-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0020341
• LogD (pH = 7.4): 0.6767505
• Log P: 1.0971447
• 摩尔折射率: 113.3642 cm^3
• 极化性: 43.72271 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: 0.24
• LOG S: -3.62
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6