1-phenyl-4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 789489
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)c2[nH]ccc2)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c25-20(19-9-4-10-21-19)24-11-5-8-18(16-24)23-14-12-22(13-15-23)17-6-2-1-3-7-17/h1-4,6-7,9-10,18,21H,5,8,11-16H2
• InChIKey: CVOREBMGCVIWRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.758583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3781829
• LogD (pH = 7.4): 2.062546
• Log P: 2.4935722
• 摩尔折射率: 101.345 cm^3
• 极化性: 38.253155 Å^3
• 极化表面积: 42.58 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: 2
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.15
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 3