1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-3-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 601572
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1cc(n(c1C)c1ccccc1)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C22H26N4O/c1-17-13-21(18(2)26(17)20-8-4-3-5-9-20)22(27)25-11-6-7-19(15-25)14-24-12-10-23-16-24/h3-5,8-10,12-13,16,19H,6-7,11,14-15H2,1-2H3
• InChIKey: OIXUSUOKFCXPQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.516536
• LogD (pH = 7.4): 2.9807475
• Log P: 3.0491254
• 摩尔折射率: 119.0733 cm^3
• 极化性: 41.408684 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: 2.51
• LOG S: -3.99
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4