3-[(3R,4S)-1-(2-methyl-1-benzofuran-7-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 603990
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)c2oc(cc2ccc1)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C22H28N2O5/c1-15-13-16-3-2-4-18(21(16)29-15)22(27)24-8-7-19(23-9-11-28-12-10-23)17(14-24)5-6-20(25)26/h2-4,13,17,19H,5-12,14H2,1H3,(H,25,26)/t17-,19+/m1/s1
• InChIKey: QYYVHLIJKHGMET-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-methyl-1-benzofuran-7-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(2-methyl-1-benzofuran-7-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(2-methyl-1-benzofuran-7-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.5109982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0734258
• LogD (pH = 7.4): -1.2338854
• Log P: -1.0553039
• 摩尔折射率: 108.73 cm^3
• 极化性: 42.68845 Å^3
• 极化表面积: 83.22 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: 1.08
• LOG S: -3.04
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5