3-[(3R,4S)-4-(morpholin-4-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 716873
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: n1c(noc1c1ccccc1)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C21H28N4O4/c26-20(27)7-6-17-14-24(9-8-18(17)25-10-12-28-13-11-25)15-19-22-21(29-23-19)16-4-2-1-3-5-16/h1-5,17-18H,6-15H2,(H,26,27)/t17-,18+/m1/s1
• InChIKey: RTTIHKJMUQBPAB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1817546
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0720112
• LogD (pH = 7.4): -0.8864556
• Log P: -0.8571637
• 摩尔折射率: 119.6385 cm^3
• 极化性: 42.4704 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.85
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7