4-(1H-imidazol-2-yl)-1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine

• ChemBase编号: 345556
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(ncc[nH]1)C1CCN(Cc2ccc(Cn3nccc3)cc2)CC1
• Canonical SMILES: c1cnn(c1)Cc1ccc(cc1)CN1CCC(CC1)c1[nH]ccn1
• InChI: InChI=1S/C19H23N5/c1-8-22-24(11-1)15-17-4-2-16(3-5-17)14-23-12-6-18(7-13-23)19-20-9-10-21-19/h1-5,8-11,18H,6-7,12-15H2,(H,20,21)
• InChIKey: ZUBHGTAGNMAOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• 别名: 4-(1H-imidazol-2-yl)-1-[4-(1H-pyrazol-1-ylmethyl)benzyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.589831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5083281
• LogD (pH = 7.4): 0.7024759
• Log P: 2.3412726
• 摩尔折射率: 107.3084 cm^3
• 极化性: 36.671406 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.58
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5