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

• ChemBase编号: 686899
• 分子式: C22H30N2O5
• 平均质量: 402.484
• 单一同位素质量: 402.21547207
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C22H30N2O5/c25-20(17-4-2-1-3-5-17)7-8-21(26)24-11-10-19(23-12-14-29-15-13-23)18(16-24)6-9-22(27)28/h1-5,18-19H,6-16H2,(H,27,28)/t18-,19+/m1/s1
• InChIKey: ZDVNGVQLYJPWIB-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1256022
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5825465
• LogD (pH = 7.4): -2.0665445
• Log P: -1.6017199
• 摩尔折射率: 108.7791 cm^3
• 极化性: 42.355167 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.11
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 8