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

• ChemBase编号: 574584
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C26H31FN4O/c1-2-3-10-25-28-17-24(29-25)18-31-13-11-19(12-14-31)26(32)30-23-9-5-7-21(16-23)20-6-4-8-22(27)15-20/h4-9,15-17,19H,2-3,10-14,18H2,1H3,(H,28,29)(H,30,32)
• InChIKey: SAPMSGUPRIQRAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.188988
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.973502
• LogD (pH = 7.4): 4.5153894
• Log P: 4.887722
• 摩尔折射率: 127.3147 cm^3
• 极化性: 49.512276 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.78
• LOG S: -6.5
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6