N-benzyl-N-(2-hydroxyethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 376532
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: C(=O)(N(Cc1ccccc1)CCO)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: OCCN(C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O4/c1-24-12-10-20(11-13-24)29-21-9-8-19(16-22(21)28-2)23(27)25(14-15-26)17-18-6-4-3-5-7-18/h3-9,16,20,26H,10-15,17H2,1-2H3
• InChIKey: FYIXRZQTXJZHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(2-hydroxyethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-benzyl-N-(2-hydroxyethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-benzyl-N-(2-hydroxyethyl)-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 15.572954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8124599
• LogD (pH = 7.4): 0.9471905
• Log P: 2.017073
• 摩尔折射率: 114.2122 cm^3
• 极化性: 43.93674 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.0
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7