1-{3-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 857092
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(C1CN(C(=O)CC)CCC1)N1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H26N4O3/c1-2-16(23)22-8-4-5-14(13-22)17(24)20-9-11-21(12-10-20)18(25)15-6-3-7-19-15/h3,6-7,14,19H,2,4-5,8-13H2,1H3
• InChIKey: ABZXIYBKTPBJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{3-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}propan-1-one
• 别名: 1-[(1-propionyl-3-piperidinyl)carbonyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.757104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.084899604
• LogD (pH = 7.4): -0.08489933
• Log P: -0.084899135
• 摩尔折射率: 94.3578 cm^3
• 极化性: 35.818268 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.53
• LOG S: -1.73
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3