3-{1-[2-(1,4-dimethylpiperazin-2-yl)acetyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase编号: 840454
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(CC1N(CCN(C1)C)C)N1CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: CN1CCN(C(C1)CC(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1)C
• InChI: InChI=1S/C22H34N4O2/c1-24-14-15-25(2)20(17-24)16-22(28)26-12-10-18(11-13-26)8-9-21(27)23-19-6-4-3-5-7-19/h3-7,18,20H,8-17H2,1-2H3,(H,23,27)
• InChIKey: QJTSJRQTRMGJPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(1,4-dimethylpiperazin-2-yl)acetyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC传统名: 3-{1-[2-(1,4-dimethylpiperazin-2-yl)acetyl]piperidin-4-yl}-N-phenylpropanamide
• 别名: 3-{1-[(1,4-dimethyl-2-piperazinyl)acetyl]-4-piperidinyl}-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.203859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.307728
• LogD (pH = 7.4): 0.43940267
• Log P: 1.5930444
• 摩尔折射率: 113.9433 cm^3
• 极化性: 43.795177 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.44
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6