2-(pyridin-3-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 737473
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(N1CCN(C(=O)c2[nH]ccc2)CC1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C20H25N5O2/c26-19(17-6-4-8-22-17)24-11-13-25(14-12-24)20(27)18(23-9-1-2-10-23)16-5-3-7-21-15-16/h3-8,15,18,22H,1-2,9-14H2
• InChIKey: XVAYJHJALLLSHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 1-[3-pyridinyl(1-pyrrolidinyl)acetyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.757104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6040484
• LogD (pH = 7.4): 0.02217986
• Log P: 0.36119032
• 摩尔折射率: 103.0584 cm^3
• 极化性: 39.2661 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: -1.35
• LOG S: -0.74
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4