1-[3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 680541
• 分子式: C25H34FN3O3
• 平均质量: 443.5541632
• 单一同位素质量: 443.25842018
• SMILES: N1(Cc2cc(F)ccc2)CCN(Cc2cc(OCC(CN3CCOCC3)O)ccc2)CC1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C25H34FN3O3/c26-23-5-1-3-21(15-23)17-27-7-9-28(10-8-27)18-22-4-2-6-25(16-22)32-20-24(30)19-29-11-13-31-14-12-29/h1-6,15-16,24,30H,7-14,17-20H2
• InChIKey: CVDONCXDFGWSON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(3-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78672004
• LogD (pH = 7.4): 2.0266225
• Log P: 2.6410751
• 摩尔折射率: 124.9991 cm^3
• 极化性: 48.61755 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -1.19
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9