3-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-4-phenylpyridine

• ChemBase编号: 405551
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-3-26-16-13-25-22(26)19-10-14-27(15-11-19)23(28)21-17(2)24-12-9-20(21)18-7-5-4-6-8-18/h4-9,12-13,16,19H,3,10-11,14-15H2,1-2H3
• InChIKey: CIMIHXYPCZYUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-4-phenylpyridine
• IUPAC传统名: 3-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-methyl-4-phenylpyridine
• 别名: 3-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methyl-4-phenylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8986174
• LogD (pH = 7.4): 2.6546202
• Log P: 2.6869423
• 摩尔折射率: 111.3376 cm^3
• 极化性: 43.490974 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4