N-(2,6-dimethylphenyl)-3-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide

• ChemBase编号: 746316
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N(C(=O)c1cc(CN2C(CCO)CCCC2)ccc1)c1c(cccc1C)C
• Canonical SMILES: OCCC1CCCCN1Cc1cccc(c1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C23H30N2O2/c1-17-7-5-8-18(2)22(17)24-23(27)20-10-6-9-19(15-20)16-25-13-4-3-11-21(25)12-14-26/h5-10,15,21,26H,3-4,11-14,16H2,1-2H3,(H,24,27)
• InChIKey: HNBWUWBFURNRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylphenyl)-3-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(2,6-dimethylphenyl)-3-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide
• 别名: N-(2,6-dimethylphenyl)-3-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.301542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.497329
• LogD (pH = 7.4): 3.2590456
• Log P: 4.313361
• 摩尔折射率: 113.1865 cm^3
• 极化性: 42.627525 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: 2.98
• LOG S: -4.42
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6