3-[(3R,4S)-4-(morpholin-4-yl)-1-(pyrazin-2-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 733221
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O)c1nccnc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1cnccn1
• InChI: InChI=1S/C16H24N4O3/c21-16(22)2-1-13-12-20(15-11-17-4-5-18-15)6-3-14(13)19-7-9-23-10-8-19/h4-5,11,13-14H,1-3,6-10,12H2,(H,21,22)/t13-,14+/m1/s1
• InChIKey: LQJUREKELZNLPJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(pyrazin-2-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(pyrazin-2-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-pyrazin-2-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.681771
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6066468
• LogD (pH = 7.4): -2.776447
• Log P: -2.609322
• 摩尔折射率: 86.2957 cm^3
• 极化性: 33.08848 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.56
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5