2-hydroxy-5-methoxy-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 687214
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(C(=O)NCC2CN(C3CCOCC3)CCC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC1CCCN(C1)C1CCOCC1)O
• InChI: InChI=1S/C19H28N2O4/c1-24-16-4-5-18(22)17(11-16)19(23)20-12-14-3-2-8-21(13-14)15-6-9-25-10-7-15/h4-5,11,14-15,22H,2-3,6-10,12-13H2,1H3,(H,20,23)
• InChIKey: BKAJWTPKJHENNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-methoxy-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-hydroxy-5-methoxy-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}benzamide
• 别名: 2-hydroxy-5-methoxy-N-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.541337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6548069
• LogD (pH = 7.4): -0.38358253
• Log P: 0.59476763
• 摩尔折射率: 97.123 cm^3
• 极化性: 37.315697 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.09
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5