4-[2-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)ethyl]morpholine

• ChemBase编号: 639772
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CCN(CCN2CCOCC2)CC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCN(CC1)CCN1CCOCC1)n1cccn1
• InChI: InChI=1S/C21H31N5O/c1-19-3-4-21(26-6-2-5-22-26)20(17-19)18-25-11-9-23(10-12-25)7-8-24-13-15-27-16-14-24/h2-6,17H,7-16,18H2,1H3
• InChIKey: KIKGMJVACVZQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(4-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)ethyl]morpholine
• 别名: 4-(2-{4-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]piperazin-1-yl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8572066
• LogD (pH = 7.4): 0.93498415
• Log P: 2.1611462
• 摩尔折射率: 111.1473 cm^3
• 极化性: 43.257587 Å^3
• 极化表面积: 36.77 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: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -1.77
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 6