1-{1-methyl-5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-1H-pyrrol-3-yl}ethan-1-one

• ChemBase编号: 502518
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(cn(c(c1)CN1CC(N(CC1)C)c1ccccc1)C)C(=O)C
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C19H25N3O/c1-15(23)17-11-18(21(3)12-17)13-22-10-9-20(2)19(14-22)16-7-5-4-6-8-16/h4-8,11-12,19H,9-10,13-14H2,1-3H3
• InChIKey: FCUNHDHESOZWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-1H-pyrrol-3-yl}ethan-1-one
• IUPAC传统名: 1-{1-methyl-5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]pyrrol-3-yl}ethanone
• 别名: 1-{1-methyl-5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-1H-pyrrol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.896889
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25044003
• LogD (pH = 7.4): 1.921302
• Log P: 2.3272111
• 摩尔折射率: 94.8694 cm^3
• 极化性: 36.519573 Å^3
• 极化表面积: 28.48 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: 0.96
• LOG S: -1.28
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4