4-[2-(1H-pyrazol-1-yl)ethyl]-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine

• ChemBase编号: 553938
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n1(nccc1)Cc1cc(CN2CCC(CCn3nccc3)CC2)ccc1
• Canonical SMILES: c1cnn(c1)CCC1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H27N5/c1-4-20(16-21(5-1)18-26-12-3-10-23-26)17-24-13-6-19(7-14-24)8-15-25-11-2-9-22-25/h1-5,9-12,16,19H,6-8,13-15,17-18H2
• InChIKey: JPMNNAUKPCPLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• IUPAC传统名: 4-[2-(pyrazol-1-yl)ethyl]-1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• 别名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.109355874
• LogD (pH = 7.4): 1.44299
• Log P: 3.131934
• 摩尔折射率: 128.0371 cm^3
• 极化性: 40.35172 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.64
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7