4-[(3-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}phenyl)methyl]morpholine

• ChemBase编号: 820435
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(c2ccncc2)CCN(Cc2cc(CN3CCOCC3)ccc2)CC1
• Canonical SMILES: O1CCN(CC1)Cc1cccc(c1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H28N4O/c1-2-19(16-20(3-1)18-24-12-14-26-15-13-24)17-23-8-10-25(11-9-23)21-4-6-22-7-5-21/h1-7,16H,8-15,17-18H2
• InChIKey: PDLQZLYAZABOSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}phenyl)methyl]morpholine
• IUPAC传统名: 4-[(3-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}phenyl)methyl]morpholine
• 别名: 4-{3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1312528
• LogD (pH = 7.4): 0.7517709
• Log P: 2.1581063
• 摩尔折射率: 106.6096 cm^3
• 极化性: 40.870834 Å^3
• 极化表面积: 31.84 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: 2.11
• LOG S: -2.57
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5