1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 590375
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)C(=O)Nc1ccccc1c1cccc(c1)OC)C
• InChI: InChI=1S/C26H32N4O2/c1-4-25-27-18(2)24(28-25)17-30-14-12-19(13-15-30)26(31)29-23-11-6-5-10-22(23)20-8-7-9-21(16-20)32-3/h5-11,16,19H,4,12-15,17H2,1-3H3,(H,27,28)(H,29,31)
• InChIKey: KMQRJKQXEHKRGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-(3'-methoxy-2-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.323845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75959444
• LogD (pH = 7.4): 2.91878
• Log P: 3.668111
• 摩尔折射率: 129.3507 cm^3
• 极化性: 50.484352 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -5.09
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5