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

• ChemBase编号: 739667
• 分子式: C25H34N2O5
• 平均质量: 442.54786
• 单一同位素质量: 442.2467722
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2c(OCC)cccc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccccc1OCC)OC
• InChI: InChI=1S/C25H34N2O5/c1-4-31-23-8-6-5-7-19(23)18-27-14-11-20(12-15-27)32-24-17-21(30-3)9-10-22(24)25(28)26-13-16-29-2/h5-10,17,20H,4,11-16,18H2,1-3H3,(H,26,28)
• InChIKey: KGUGQFUXORDKBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-{[1-(2-ethoxybenzyl)-4-piperidinyl]oxy}-4-methoxy-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): 0.29761782
• LogD (pH = 7.4): 2.041621
• Log P: 2.6356602
• 摩尔折射率: 125.2785 cm^3
• 极化性: 48.37215 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.21
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7