N-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 339191
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(CC(CNC(=O)Cc2ccc(cc2)OC)CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)CNC(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H26N2O3/c1-22-16-6-4-14(5-7-16)11-17(21)18-12-15-3-2-8-19(13-15)9-10-20/h4-7,15,20H,2-3,8-13H2,1H3,(H,18,21)
• InChIKey: QAJQTTHESUNMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide
• 别名: N-{[1-(2-hydroxyethyl)-3-piperidinyl]methyl}-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.357914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3584518
• LogD (pH = 7.4): -0.6725586
• Log P: 0.70891786
• 摩尔折射率: 87.0103 cm^3
• 极化性: 33.88449 Å^3
• 极化表面积: 61.8 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: 0.58
• LOG S: -1.67
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6