1-(1-methylpiperidin-4-yl)-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine

• ChemBase编号: 674505
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: N1(C2CCN(CC2)C)CCN(Cc2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H31N5/c1-23-10-6-21(7-11-23)25-14-12-24(13-15-25)17-19-4-2-5-20(16-19)18-26-9-3-8-22-26/h2-5,8-9,16,21H,6-7,10-15,17-18H2,1H3
• InChIKey: OSSQLXNTQMEYPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.643953
• LogD (pH = 7.4): -0.45363197
• Log P: 1.9409015
• 摩尔折射率: 119.6179 cm^3
• 极化性: 41.894947 Å^3
• 极化表面积: 27.54 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: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.69
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5