2-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 348235
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cc(cc(c2)C)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cc(C)cc(c1)C)OC
• InChI: InChI=1S/C25H34N2O4/c1-18-13-19(2)15-20(14-18)17-27-10-7-21(8-11-27)31-24-16-22(30-4)5-6-23(24)25(28)26-9-12-29-3/h5-6,13-16,21H,7-12,17H2,1-4H3,(H,26,28)
• InChIKey: WAUBJHILHWHJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-{[1-(3,5-dimethylbenzyl)-4-piperidinyl]oxy}-4-methoxy-N-(2-methoxyethyl)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): 0.48086652
• LogD (pH = 7.4): 2.202692
• Log P: 3.4633663
• 摩尔折射率: 124.1491 cm^3
• 极化性: 47.538483 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: 3.93
• LOG S: -5.02
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7