4-methoxy-N-(2-methoxyethyl)-2-({1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 315330
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cc(c(cc2C)C)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cc(C)c(cc1C)C)OC
• InChI: InChI=1S/C26H36N2O4/c1-18-14-20(3)21(15-19(18)2)17-28-11-8-22(9-12-28)32-25-16-23(31-5)6-7-24(25)26(29)27-10-13-30-4/h6-7,14-16,22H,8-13,17H2,1-5H3,(H,27,29)
• InChIKey: WZVNZDPKAJYXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(2,4,5-trimethylbenzyl)-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): 0.9084222
• LogD (pH = 7.4): 2.5938103
• Log P: 3.9767876
• 摩尔折射率: 129.1903 cm^3
• 极化性: 49.302593 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: 4.33
• LOG S: -5.1
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7