4-(piperidin-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one

• ChemBase编号: 614949
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(N1CCN(C(=O)CCCN2CCCCC2)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccc[nH]1)CCCN1CCCCC1
• InChI: InChI=1S/C18H28N4O2/c23-17(7-5-11-20-9-2-1-3-10-20)21-12-14-22(15-13-21)18(24)16-6-4-8-19-16/h4,6,8,19H,1-3,5,7,9-15H2
• InChIKey: UTMQDLBHPAWQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4-(piperidin-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one
• 别名: 1-[4-(1-piperidinyl)butanoyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.757122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.740273
• LogD (pH = 7.4): -1.3696126
• Log P: 0.61267596
• 摩尔折射率: 94.9128 cm^3
• 极化性: 36.098312 Å^3
• 极化表面积: 59.65 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: -0.47
• LOG S: -2.53
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 5