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

• ChemBase编号: 429538
• 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)CCC2N(C)CCCC2)CC1)c1[nH]ccc1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H28N4O2/c1-20-10-3-2-5-15(20)7-8-17(23)21-11-13-22(14-12-21)18(24)16-6-4-9-19-16/h4,6,9,15,19H,2-3,5,7-8,10-14H2,1H3
• InChIKey: GDXUZRCHJFCGOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.757123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.683145
• LogD (pH = 7.4): -1.318661
• Log P: 0.67244303
• 摩尔折射率: 94.583 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: -0.75
• LOG S: -2.29
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4