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

• ChemBase编号: 744769
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCCC1C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C25H31N5O2/c1-2-3-9-24-27-16-20(28-24)18-30-15-5-4-8-23(30)25(31)29-19-10-12-21(13-11-19)32-22-7-6-14-26-17-22/h6-7,10-14,16-17,23H,2-5,8-9,15,18H2,1H3,(H,27,28)(H,29,31)
• InChIKey: XGZNLNGDEFQOJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.142056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5251482
• LogD (pH = 7.4): 3.7566223
• Log P: 3.8476048
• 摩尔折射率: 125.636 cm^3
• 极化性: 48.336838 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 4.41
• LOG S: -5.25
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7