methyl 4-{4-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl}benzoate

• ChemBase编号: 635897
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)Cc1cn(c(c1)C#N)CC
• InChI: InChI=1S/C20H24N4O2/c1-3-23-15-16(12-19(23)13-21)14-22-8-10-24(11-9-22)18-6-4-17(5-7-18)20(25)26-2/h4-7,12,15H,3,8-11,14H2,1-2H3
• InChIKey: BOGQZVOSKKLXGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3759412
• LogD (pH = 7.4): 2.8743463
• Log P: 3.0928247
• 摩尔折射率: 103.1778 cm^3
• 极化性: 38.625988 Å^3
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.31
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 6