2-hydroxy-2-(4-methoxyphenyl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]acetamide

• ChemBase编号: 844117
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C(=O)(N1CCC(NC(=O)C(c2ccc(cc2)OC)O)CC1)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1)C(C(=O)NC1CCN(CC1)C(=O)N1CCOCC1)O
• InChI: InChI=1S/C19H27N3O5/c1-26-16-4-2-14(3-5-16)17(23)18(24)20-15-6-8-21(9-7-15)19(25)22-10-12-27-13-11-22/h2-5,15,17,23H,6-13H2,1H3,(H,20,24)
• InChIKey: VRQMDEDNVKAYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-(4-methoxyphenyl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-hydroxy-2-(4-methoxyphenyl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]acetamide
• 别名: 2-hydroxy-2-(4-methoxyphenyl)-N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.46487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.69609576
• LogD (pH = 7.4): -0.6960993
• Log P: -0.6960956
• 摩尔折射率: 99.1528 cm^3
• 极化性: 38.413345 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.45
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4