2-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenoxy]acetamide

• ChemBase编号: 524461
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C(=O)(N1CCC(CC1)(c1ccccc1)O)c1ccc(OCC(=O)N)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OCC(=O)N)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C20H22N2O4/c21-18(23)14-26-17-8-6-15(7-9-17)19(24)22-12-10-20(25,11-13-22)16-4-2-1-3-5-16/h1-9,25H,10-14H2,(H2,21,23)
• InChIKey: IRJSOYRRPDBUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenoxy]acetamide
• IUPAC传统名: 2-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenoxy]acetamide
• 别名: 2-{4-[(4-hydroxy-4-phenylpiperidin-1-yl)carbonyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 13.944169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7509089
• LogD (pH = 7.4): 0.750909
• Log P: 0.7509091
• 摩尔折射率: 97.5263 cm^3
• 极化性: 37.425873 Å^3
• 极化表面积: 92.86 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: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.34
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5