methyl 4-[4-(1-methyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate

• ChemBase编号: 752357
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(c1n(ccc1)C)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C18H21N3O3/c1-19-9-3-4-16(19)17(22)21-12-10-20(11-13-21)15-7-5-14(6-8-15)18(23)24-2/h3-9H,10-13H2,1-2H3
• InChIKey: QQDLMGYKZVCYEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(1-methyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]benzoate
• 别名: methyl 4-{4-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2364838
• LogD (pH = 7.4): 2.236516
• Log P: 2.2365162
• 摩尔折射率: 93.0367 cm^3
• 极化性: 34.438087 Å^3
• 极化表面积: 54.78 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: 0
• Log P: 0.54
• LOG S: -2.05
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4