N-[(4-methoxyphenyl)methyl]-3-(1-methylpiperidin-4-yl)-N-propylpropanamide

• ChemBase编号: 773621
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C(=O)(N(Cc1ccc(cc1)OC)CCC)CCC1CCN(CC1)C
• Canonical SMILES: CCCN(C(=O)CCC1CCN(CC1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H32N2O2/c1-4-13-22(16-18-5-8-19(24-3)9-6-18)20(23)10-7-17-11-14-21(2)15-12-17/h5-6,8-9,17H,4,7,10-16H2,1-3H3
• InChIKey: JMGRBZZVIAGDSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-3-(1-methylpiperidin-4-yl)-N-propylpropanamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-3-(1-methylpiperidin-4-yl)-N-propylpropanamide
• 别名: N-(4-methoxybenzyl)-3-(1-methylpiperidin-4-yl)-N-propylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3868709
• LogD (pH = 7.4): 0.94180185
• Log P: 2.982992
• 摩尔折射率: 99.5101 cm^3
• 极化性: 38.79671 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8