2-ethyl-4-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-1-(propan-2-yl)piperazine

• ChemBase编号: 609875
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C21H29N3O/c1-5-18-15-23(13-14-24(18)16(2)3)21(25)20-12-11-19(22(20)4)17-9-7-6-8-10-17/h6-12,16,18H,5,13-15H2,1-4H3
• InChIKey: FIWJOZGVRFROEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-(1-methyl-5-phenylpyrrole-2-carbonyl)piperazine
• 别名: 2-ethyl-1-isopropyl-4-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1903638
• LogD (pH = 7.4): 2.9499798
• Log P: 3.621626
• 摩尔折射率: 103.6368 cm^3
• 极化性: 40.996284 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: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.05
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4