2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxo-N-phenylacetamide

• ChemBase编号: 396610
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)C(=O)Nc2ccccc2)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1)Nc1ccccc1
• InChI: InChI=1S/C20H29N3O4/c1-19(2)14-23(18(25)17(24)21-16-6-4-3-5-7-16)9-8-20(19,26)15-22-10-12-27-13-11-22/h3-7,26H,8-15H2,1-2H3,(H,21,24)
• InChIKey: NZKFIOMABSKFDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxo-N-phenylacetamide
• IUPAC传统名: 2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxo-N-phenylacetamide
• 别名: 2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxo-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.264007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.422443
• LogD (pH = 7.4): 0.3009517
• Log P: 0.8246074
• 摩尔折射率: 103.7983 cm^3
• 极化性: 39.915615 Å^3
• 极化表面积: 82.11 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: 0.8
• LOG S: -2.62
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4