4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-N-(1-phenylethyl)benzamide

• ChemBase编号: 534778
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: N1(C(=O)C)CCN(C2CCN(c3ccc(C(=O)NC(c4ccccc4)C)cc3)CC2)CC1
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1ccc(cc1)N1CCC(CC1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H34N4O2/c1-20(22-6-4-3-5-7-22)27-26(32)23-8-10-24(11-9-23)29-14-12-25(13-15-29)30-18-16-28(17-19-30)21(2)31/h3-11,20,25H,12-19H2,1-2H3,(H,27,32)
• InChIKey: IDKCVCJOQSBNKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-N-(1-phenylethyl)benzamide
• IUPAC传统名: 4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-N-(1-phenylethyl)benzamide
• 别名: 4-[4-(4-acetyl-1-piperazinyl)-1-piperidinyl]-N-(1-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.772095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2050406
• LogD (pH = 7.4): 1.9137951
• Log P: 2.3974743
• 摩尔折射率: 129.2655 cm^3
• 极化性: 49.110153 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.58
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5