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

• ChemBase编号: 758040
• 分子式: C23H30FN3O
• 平均质量: 383.5022032
• 单一同位素质量: 383.23729082
• SMILES: N1(Cc2cc(F)ccc2)CCN(Cc2cc(CN3CCOCC3)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C23H30FN3O/c24-23-6-2-5-22(16-23)19-26-9-7-25(8-10-26)17-20-3-1-4-21(15-20)18-27-11-13-28-14-12-27/h1-6,15-16H,7-14,17-19H2
• InChIKey: WBHXPQOEJBVDAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3261575
• LogD (pH = 7.4): 2.553846
• Log P: 3.3518336
• 摩尔折射率: 113.097 cm^3
• 极化性: 43.639366 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.23
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6