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

• ChemBase编号: 707694
• 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(Cc2c(C)cccc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccccc1C)OC
• InChI: InChI=1S/C24H32N2O4/c1-18-6-4-5-7-19(18)17-26-13-10-20(11-14-26)30-23-16-21(29-3)8-9-22(23)24(27)25-12-15-28-2/h4-9,16,20H,10-15,17H2,1-3H3,(H,25,27)
• InChIKey: ALSHSCVYKGRULL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.094915204
• LogD (pH = 7.4): 1.601841
• Log P: 2.9499447
• 摩尔折射率: 119.1079 cm^3
• 极化性: 45.774483 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.13
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7