3-{2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}-N-methylbenzamide

• ChemBase编号: 498450
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(c1cc(c2c(OCC(CN3CCCCC3)O)cccc2)ccc1)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)c1ccccc1OCC(CN1CCCCC1)O
• InChI: InChI=1S/C22H28N2O3/c1-23-22(26)18-9-7-8-17(14-18)20-10-3-4-11-21(20)27-16-19(25)15-24-12-5-2-6-13-24/h3-4,7-11,14,19,25H,2,5-6,12-13,15-16H2,1H3,(H,23,26)
• InChIKey: KQQZXCWFNZLZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}-N-methylbenzamide
• IUPAC传统名: 3-{2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}-N-methylbenzamide
• 别名: 2'-(2-hydroxy-3-piperidin-1-ylpropoxy)-N-methylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.024261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39082953
• LogD (pH = 7.4): 1.2319622
• Log P: 2.775792
• 摩尔折射率: 107.7561 cm^3
• 极化性: 42.79192 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: 3.24
• LOG S: -4.65
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7