3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(2-methoxyphenyl)methyl]benzamide

• ChemBase编号: 345261
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C(=O)(NCc1c(OC)cccc1)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C25H34N2O3/c1-25(2,3)18-27-14-12-21(13-15-27)30-22-10-7-9-19(16-22)24(28)26-17-20-8-5-6-11-23(20)29-4/h5-11,16,21H,12-15,17-18H2,1-4H3,(H,26,28)
• InChIKey: CXOMBNKYFAFFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(2-methoxyphenyl)methyl]benzamide
• IUPAC传统名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(2-methoxyphenyl)methyl]benzamide
• 别名: 3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-(2-methoxybenzyl)benzamide

理论计算性质

JChem

• 极化性: 47.005447 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.513183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8034532
• LogD (pH = 7.4): 2.2721257
• Log P: 4.105803
• 摩尔折射率: 121.1655 cm^3

Provided by Chembridge

• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.29