3-[(3R,4S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 556703
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: N1(C(=O)c2cc3c(OCC3)cc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H28N2O5/c24-20(25)4-2-17-14-23(7-5-18(17)22-8-11-27-12-9-22)21(26)16-1-3-19-15(13-16)6-10-28-19/h1,3,13,17-18H,2,4-12,14H2,(H,24,25)/t17-,18+/m1/s1
• InChIKey: OPMJBBKJRUPOCF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8125694
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6856729
• LogD (pH = 7.4): -1.8460906
• Log P: -1.6866602
• 摩尔折射率: 104.512 cm^3
• 极化性: 40.129517 Å^3
• 极化表面积: 79.31 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: 0.7
• LOG S: -2.63
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5