N-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 588841
• 分子式: C20H28N2O6
• 平均质量: 392.44612
• 单一同位素质量: 392.19473663
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)N[C@@H]2[C@@H](O)COC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C20H28N2O6/c1-26-11-8-19(24)22-9-6-16(7-10-22)28-15-4-2-14(3-5-15)20(25)21-17-12-27-13-18(17)23/h2-5,16-18,23H,6-13H2,1H3,(H,21,25)/t17-,18-/m0/s1
• InChIKey: AUOLHHPJFOOWEB-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 13.715907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.58258605
• LogD (pH = 7.4): -0.582586
• Log P: -0.58258575
• 摩尔折射率: 102.0786 cm^3
• 极化性: 39.615623 Å^3
• 极化表面积: 97.33 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: 2
• Log P: -0.09
• LOG S: -3.29
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 7