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

• ChemBase编号: 408752
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: n1c(c[nH]c1CCCC)CN1CC(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C27H34N4O2/c1-3-4-11-26-28-17-22(29-26)19-31-16-7-8-21(18-31)27(32)30-25-10-6-5-9-24(25)20-12-14-23(33-2)15-13-20/h5-6,9-10,12-15,17,21H,3-4,7-8,11,16,18-19H2,1-2H3,(H,28,29)(H,30,32)
• InChIKey: AJRCDANKWRYMHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.010563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5708098
• LogD (pH = 7.4): 4.1987376
• Log P: 4.7432566
• 摩尔折射率: 133.4075 cm^3
• 极化性: 52.405132 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.3
• LOG S: -5.63
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6