1-(1,5-dimethyl-1H-pyrrole-2-carbonyl)-3-phenylpiperazine

• ChemBase编号: 848027
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(C(=O)N2CC(NCC2)c2ccccc2)n(c(cc1)C)C
• Canonical SMILES: Cc1ccc(n1C)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C17H21N3O/c1-13-8-9-16(19(13)2)17(21)20-11-10-18-15(12-20)14-6-4-3-5-7-14/h3-9,15,18H,10-12H2,1-2H3
• InChIKey: PJTMTSQURKATTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,5-dimethyl-1H-pyrrole-2-carbonyl)-3-phenylpiperazine
• IUPAC传统名: 1-(1,5-dimethylpyrrole-2-carbonyl)-3-phenylpiperazine
• 别名: 1-[(1,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-phenylpiperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.23646466
• LogD (pH = 7.4): 1.7263321
• Log P: 1.9426727
• 摩尔折射率: 84.6507 cm^3
• 极化性: 32.154762 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 2
• 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: -1.75
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 2