1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 334396
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C23H28N4O/c1-4-25-15-12-24-22(25)19-10-13-26(14-11-19)23(28)21-16-17(2)27(18(21)3)20-8-6-5-7-9-20/h5-9,12,15-16,19H,4,10-11,13-14H2,1-3H3
• InChIKey: WXFIMBDPIMIHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-4-(1-ethylimidazol-2-yl)piperidine
• 别名: 1-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.804154
• LogD (pH = 7.4): 3.4558594
• Log P: 3.4866605
• 摩尔折射率: 123.8186 cm^3
• 极化性: 43.17003 Å^3
• 极化表面积: 43.06 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: 2.89
• LOG S: -4.41
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4