N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(4-methylphenyl)acetamide

• ChemBase编号: 380283
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(CO)CCCC1)CCNC(=O)Cc1ccc(cc1)C
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H26N2O2/c1-14-5-7-15(8-6-14)12-17(21)18-9-11-19-10-3-2-4-16(19)13-20/h5-8,16,20H,2-4,9-13H2,1H3,(H,18,21)
• InChIKey: LUPXBIGULNWEFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(4-methylphenyl)acetamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(4-methylphenyl)acetamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.060539
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9367457
• LogD (pH = 7.4): 0.8350821
• Log P: 1.7798246
• 摩尔折射率: 85.2493 cm^3
• 极化性: 33.132095 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6