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

• ChemBase编号: 492374
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: N1(C(=O)COc2ccc(Cl)cc2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)COc1ccc(cc1)Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-17-3-2-4-20(15-17)25-22(27)10-5-18-11-13-26(14-12-18)23(28)16-29-21-8-6-19(24)7-9-21/h2-4,6-9,15,18H,5,10-14,16H2,1H3,(H,25,27)
• InChIKey: XHIUKDOXYYMRTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.216887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.192016
• LogD (pH = 7.4): 4.192016
• Log P: 4.192016
• 摩尔折射率: 115.9027 cm^3
• 极化性: 44.318325 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.87
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7