4-{[1-(2-hydroxyacetyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide

• ChemBase编号: 505572
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)CO)CCC(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: OCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H26N2O4/c25-16-21(26)24-14-11-20(12-15-24)28-19-8-6-18(7-9-19)22(27)23-13-10-17-4-2-1-3-5-17/h1-9,20,25H,10-16H2,(H,23,27)
• InChIKey: CRKPSPMUVPWUOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-hydroxyacetyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• IUPAC传统名: 4-{[1-(2-hydroxyacetyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• 别名: 4-[(1-glycoloylpiperidin-4-yl)oxy]-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.616844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3394774
• LogD (pH = 7.4): 1.3394774
• Log P: 1.3394777
• 摩尔折射率: 107.2884 cm^3
• 极化性: 41.1077 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.72
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7