3-(1-methylpiperidin-3-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 475171
• 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)CCC2CN(CCC2)C)CC1)c1[nH]ccc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H28N4O2/c1-20-9-3-4-15(14-20)6-7-17(23)21-10-12-22(13-11-21)18(24)16-5-2-8-19-16/h2,5,8,15,19H,3-4,6-7,9-14H2,1H3
• InChIKey: ASFHITHZRXICSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(1-methyl-3-piperidinyl)propanoyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.7571125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7007935
• LogD (pH = 7.4): -1.1517298
• Log P: 0.5428871
• 摩尔折射率: 94.7128 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.18
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4