4-methoxy-N-(2-methoxyethyl)-2-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 568162
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CC1)CCc1ccccc1)C(=O)NCCOC
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CCc1ccccc1)C(=O)NCCOC
• InChI: InChI=1S/C24H32N2O4/c1-28-17-13-25-24(27)22-9-8-21(29-2)18-23(22)30-20-11-15-26(16-12-20)14-10-19-6-4-3-5-7-19/h3-9,18,20H,10-17H2,1-2H3,(H,25,27)
• InChIKey: MWDLMFIRHCQAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.198497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3366865
• LogD (pH = 7.4): 1.3519595
• Log P: 2.7251847
• 摩尔折射率: 118.8217 cm^3
• 极化性: 45.777294 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.43
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8