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

• ChemBase编号: 440470
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(C(=O)Nc2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H30N6O/c1-2-3-5-22-24-16-20(26-22)17-28-14-10-18(11-15-28)23(30)27-19-6-8-21(9-7-19)29-13-4-12-25-29/h4,6-9,12-13,16,18H,2-3,5,10-11,14-15,17H2,1H3,(H,24,26)(H,27,30)
• InChIKey: YORKPGLYFOPNHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 3.12
• LOG S: -5.59

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.281481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2484578
• LogD (pH = 7.4): 2.7987711
• Log P: 3.1836133
• 摩尔折射率: 120.3238 cm^3
• 极化性: 45.987198 Å^3
• 极化表面积: 78.84 Å^2