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

• ChemBase编号: 789421
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)COc2ccccc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C20H28N2O5/c23-19(15-27-17-4-2-1-3-5-17)22-9-8-18(21-10-12-26-13-11-21)16(14-22)6-7-20(24)25/h1-5,16,18H,6-15H2,(H,24,25)/t16-,18+/m1/s1
• InChIKey: AGONBIGIDPYWJJ-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8954444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8984692
• LogD (pH = 7.4): -2.0560684
• Log P: -1.8983152
• 摩尔折射率: 100.0308 cm^3
• 极化性: 39.30331 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.64
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7