1-[(2-fluorophenyl)methyl]-1,4-diazepane hydrate dihydrochloride

• ChemBase编号: 143778
• 分子式: C12H21Cl2FN2O
• 平均质量: 299.2123432
• 单一同位素质量: 298.10149688
• SMILES: c1ccc(c(c1)CN1CCCNCC1)F.O.Cl.Cl
• Canonical SMILES: Fc1ccccc1CN1CCNCCC1.O.Cl.Cl
• InChI: InChI=1S/C12H17FN2.2ClH.H2O/c13-12-5-2-1-4-11(12)10-15-8-3-6-14-7-9-15;;;/h1-2,4-5,14H,3,6-10H2;2*1H;1H2
• InChIKey: XWUHQIPTLXDICG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-1,4-diazepane hydrate dihydrochloride
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-1,4-diazepane hydrate dihydrochloride
• 别名: 1-(2-Fluorobenzyl)-1,4-diazepane dihydrochloride hydrate

登记号

• MDL号: MFCD18483381
• PubChem SID: 162237995
• PubChem CID: 47000648

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.5038607
• LogD (pH = 7.4): -0.9783566
• Log P: 1.581376
• 摩尔折射率: 60.4379 cm^3
• 极化性: 23.346125 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C12H21Cl2FN2O

详细说明

Sigma Aldrich - CBR00612

Other Notes
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