N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(4-hydroxyphenyl)benzamide

• ChemBase编号: 790578
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(CO)CCCC1)CCNC(=O)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C21H26N2O3/c24-15-19-6-1-2-12-23(19)13-11-22-21(26)18-5-3-4-17(14-18)16-7-9-20(25)10-8-16/h3-5,7-10,14,19,24-25H,1-2,6,11-13,15H2,(H,22,26)
• InChIKey: LXMJSSFUYJGXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(4-hydroxyphenyl)benzamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(4-hydroxyphenyl)benzamide
• 别名: 4'-hydroxy-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.868827
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.10943396
• LogD (pH = 7.4): 1.8773657
• Log P: 2.5266364
• 摩尔折射率: 103.2738 cm^3
• 极化性: 40.868145 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 3.08
• LOG S: -3.84
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6