2-{4-[4-(piperidin-3-yl)benzoyl]piperazin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 637357
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCN(CC(=O)NC(C)C)CC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(=O)c1ccc(cc1)C1CCCNC1)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)23-20(26)15-24-10-12-25(13-11-24)21(27)18-7-5-17(6-8-18)19-4-3-9-22-14-19/h5-8,16,19,22H,3-4,9-15H2,1-2H3,(H,23,26)
• InChIKey: QKRRVWZVUAIJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(piperidin-3-yl)benzoyl]piperazin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-{4-[4-(piperidin-3-yl)benzoyl]piperazin-1-yl}acetamide
• 别名: N-isopropyl-2-[4-(4-piperidin-3-ylbenzoyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.304097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.580024
• LogD (pH = 7.4): -1.5427953
• Log P: 0.9694762
• 摩尔折射率: 108.2948 cm^3
• 极化性: 41.66545 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.01
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5