3-[(3R,4S)-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 322746
• 分子式: C16H26N4O5S
• 平均质量: 386.46644
• 单一同位素质量: 386.16239095
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)S(=O)(=O)c1cnn(c1)C
• InChI: InChI=1S/C16H26N4O5S/c1-18-12-14(10-17-18)26(23,24)20-5-4-15(19-6-8-25-9-7-19)13(11-20)2-3-16(21)22/h10,12-13,15H,2-9,11H2,1H3,(H,21,22)/t13-,15+/m1/s1
• InChIKey: IYKUBBQXYHUSND-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(1-methylpyrazol-4-ylsulfonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.3235018
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.3642898
• LogD (pH = 7.4): -3.8147013
• Log P: -3.3595238
• 摩尔折射率: 106.7221 cm^3
• 极化性: 37.69779 Å^3
• 极化表面积: 104.97 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: 7
• 质子供体: 1
• Log P: -0.36
• LOG S: -3.78
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5