N-(4-methoxy-2-methylphenyl)-3-{1-[2-(4-methylphenoxy)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 444059
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1(C(=O)COc2ccc(cc2)C)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C25H32N2O4/c1-18-6-9-21(10-7-18)31-17-25(29)27-14-4-5-20(16-27)8-13-24(28)26-23-12-11-22(30-3)15-19(23)2/h6-7,9-12,15,20H,4-5,8,13-14,16-17H2,1-3H3,(H,26,28)
• InChIKey: LLSVLTIQTCIOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(4-methylphenoxy)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(4-methylphenoxy)acetyl]piperidin-3-yl}propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[(4-methylphenoxy)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.97731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.021675
• LogD (pH = 7.4): 4.021675
• Log P: 4.021675
• 摩尔折射率: 122.5253 cm^3
• 极化性: 46.737446 Å^3
• 极化表面积: 67.87 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: 3.58
• LOG S: -5.39
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7