N-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 332980
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(CC(=O)NCc2cc(c(cc2)OC)OC)CCC(CC1)c1ccccc1
• Canonical SMILES: COc1cc(CNC(=O)CN2CCC(CC2)c2ccccc2)ccc1OC
• InChI: InChI=1S/C22H28N2O3/c1-26-20-9-8-17(14-21(20)27-2)15-23-22(25)16-24-12-10-19(11-13-24)18-6-4-3-5-7-18/h3-9,14,19H,10-13,15-16H2,1-2H3,(H,23,25)
• InChIKey: YZIOPNYENQJURV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.264083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6470337
• LogD (pH = 7.4): 2.3323388
• Log P: 2.765206
• 摩尔折射率: 107.1162 cm^3
• 极化性: 41.61912 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.49
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7