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

• ChemBase编号: 742924
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)Cc2ccc(cc2)O)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H28N2O5/c23-17-4-1-15(2-5-17)13-19(24)22-8-7-18(21-9-11-27-12-10-21)16(14-22)3-6-20(25)26/h1-2,4-5,16,18,23H,3,6-14H2,(H,25,26)/t16-,18+/m1/s1
• InChIKey: XXPQVCLYKGEYHD-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.002792
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8732343
• LogD (pH = 7.4): -2.0327587
• Log P: -1.8714739
• 摩尔折射率: 100.7715 cm^3
• 极化性: 39.230316 Å^3
• 极化表面积: 90.31 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: 6
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.73
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6