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

• ChemBase编号: 590502
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: N1(Cc2ccc(n3cncc3)cc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: C1CCC(N(C1)Cc1ccc(cc1)n1ccnc1)CCn1cccn1
• InChI: InChI=1S/C20H25N5/c1-2-12-23(19(4-1)9-14-25-13-3-10-22-25)16-18-5-7-20(8-6-18)24-15-11-21-17-24/h3,5-8,10-11,13,15,17,19H,1-2,4,9,12,14,16H2
• InChIKey: JTGGINWIMFCGGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9852598
• LogD (pH = 7.4): 0.6886554
• Log P: 2.877481
• 摩尔折射率: 122.2191 cm^3
• 极化性: 39.28926 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.96
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6