3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-(1-phenylethyl)benzamide

• ChemBase编号: 369261
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(NC(c1ccccc1)C)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C22H28N2O3/c1-16(17-7-5-4-6-8-17)23-22(25)18-9-10-20(21(15-18)26-3)27-19-11-13-24(2)14-12-19/h4-10,15-16,19H,11-14H2,1-3H3,(H,23,25)
• InChIKey: KGTTWEXYBYZVDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.77887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06992177
• LogD (pH = 7.4): 1.8294731
• Log P: 2.900074
• 摩尔折射率: 107.442 cm^3
• 极化性: 41.47659 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.38
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5