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

• ChemBase编号: 714402
• 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)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1cc(n(c1C)c1ccccc1)C)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C22H26N4O/c1-16-15-20(17(2)26(16)19-7-5-4-6-8-19)22(27)25-12-9-18(10-13-25)21-23-11-14-24(21)3/h4-8,11,14-15,18H,9-10,12-13H2,1-3H3
• InChIKey: SMCRCBYUHNYVPG-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-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-4-(1-methyl-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): 2.433962
• LogD (pH = 7.4): 3.097219
• Log P: 3.1298525
• 摩尔折射率: 119.07 cm^3
• 极化性: 41.325977 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.86
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3