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

• ChemBase编号: 317520
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n1(nccc1)c1cc(c(CN2CCC(CCn3nccc3)CC2)cc1)C
• Canonical SMILES: Cc1cc(ccc1CN1CCC(CC1)CCn1cccn1)n1cccn1
• InChI: InChI=1S/C21H27N5/c1-18-16-21(26-12-3-10-23-26)5-4-20(18)17-24-13-6-19(7-14-24)8-15-25-11-2-9-22-25/h2-5,9-12,16,19H,6-8,13-15,17H2,1H3
• InChIKey: AFHQWJGUHTZSEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2060997
• LogD (pH = 7.4): 1.5276935
• Log P: 3.5788407
• 摩尔折射率: 117.924 cm^3
• 极化性: 41.04657 Å^3
• 极化表面积: 38.88 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.32
• 极化表面积: 38.88 Å^2