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

• ChemBase编号: 557800
• 分子式: C24H29ClN2O4
• 平均质量: 444.95106
• 单一同位素质量: 444.1815851
• SMILES: N1(C(=O)COc2ccc(cc2)C)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C24H29ClN2O4/c1-17-5-9-20(10-6-17)31-16-24(29)27-13-3-4-18(15-27)7-12-23(28)26-19-8-11-22(30-2)21(25)14-19/h5-6,8-11,14,18H,3-4,7,12-13,15-16H2,1-2H3,(H,26,28)
• InChIKey: ZDNHFRPSNWPEMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423261
• 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: 46.875404 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: 4.41
• LOG S: -5.75
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7