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

• ChemBase编号: 372553
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C(=O)(NCc1ccc(cc1)OC)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C25H34N2O3/c1-25(2,3)18-27-14-12-22(13-15-27)30-23-7-5-6-20(16-23)24(28)26-17-19-8-10-21(29-4)11-9-19/h5-11,16,22H,12-15,17-18H2,1-4H3,(H,26,28)
• InChIKey: CUKFZYUPIZASRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.597513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8034519
• LogD (pH = 7.4): 2.2721224
• Log P: 4.105803
• 摩尔折射率: 121.1655 cm^3
• 极化性: 47.0052 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.15
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7