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

• ChemBase编号: 495532
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2c(OC)cccc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccccc1OC)OC
• InChI: InChI=1S/C24H32N2O5/c1-28-15-12-25-24(27)21-9-8-20(29-2)16-23(21)31-19-10-13-26(14-11-19)17-18-6-4-5-7-22(18)30-3/h4-9,16,19H,10-15,17H2,1-3H3,(H,25,27)
• InChIKey: DJJJVGNDDJHJIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.11716517
• LogD (pH = 7.4): 1.6371962
• Log P: 2.2788522
• 摩尔折射率: 120.5299 cm^3
• 极化性: 46.53256 Å^3
• 极化表面积: 69.26 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: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.85
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7