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

• ChemBase编号: 633133
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F)C
• InChI: InChI=1S/C25H29FN4O/c1-3-24-27-17(2)23(29-24)16-30-12-10-18(11-13-30)25(31)28-22-9-5-7-20(15-22)19-6-4-8-21(26)14-19/h4-9,14-15,18H,3,10-13,16H2,1-2H3,(H,27,29)(H,28,31)
• InChIKey: AWKJXRKSUNDGSW-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-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-(3'-fluoro-3-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 极化性: 47.590973 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.783237
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0535731
• LogD (pH = 7.4): 3.2135963
• Log P: 3.9684842
• 摩尔折射率: 123.1039 cm^3

Provided by Chembridge

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.94
• LOG S: -5.95