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

• ChemBase编号: 861689
• 分子式: C24H29ClN2O4
• 平均质量: 444.95106
• 单一同位素质量: 444.1815851
• SMILES: N1(C(=O)COc2ccc(Cl)cc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)COc1ccc(cc1)Cl
• InChI: InChI=1S/C24H29ClN2O4/c1-17-14-21(30-2)10-11-22(17)26-23(28)12-5-18-4-3-13-27(15-18)24(29)16-31-20-8-6-19(25)7-9-20/h6-11,14,18H,3-5,12-13,15-16H2,1-2H3,(H,26,28)
• InChIKey: POOVDZRDQJPCAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[(4-chlorophenoxy)acetyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)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): 4.1122985
• LogD (pH = 7.4): 4.1122985
• Log P: 4.1122985
• 摩尔折射率: 122.2889 cm^3
• 极化性: 46.847847 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: 3.93
• LOG S: -5.57
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7