2-hydroxy-4-methoxy-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)benzamide

• ChemBase编号: 341413
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: C(=O)(c1c(cc(cc1)OC)O)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1ccc(cc1O)OC)C1CCN(CC1)C
• InChI: InChI=1S/C18H28N2O4/c1-19-10-7-14(8-11-19)20(9-4-12-23-2)18(22)16-6-5-15(24-3)13-17(16)21/h5-6,13-14,21H,4,7-12H2,1-3H3
• InChIKey: IQQLHSAXKDZQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methoxy-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)benzamide
• IUPAC传统名: 2-hydroxy-4-methoxy-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)benzamide
• 别名: 2-hydroxy-4-methoxy-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.8878694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2836937
• LogD (pH = 7.4): 0.39945012
• Log P: 0.7132254
• 摩尔折射率: 94.7339 cm^3
• 极化性: 36.200684 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.7
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7