({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine dihydrochloride

• ChemBase编号: 15830
• 分子式: C18H29Cl2FN2O
• 平均质量: 379.3400632
• 单一同位素质量: 378.16409714
• SMILES: C1(CCN(CC1)Cc1c(cccc1)F)CNCC1OCCC1.Cl.Cl
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CNCC1CCCO1.Cl.Cl
• InChI: InChI=1S/C18H27FN2O.2ClH/c19-18-6-2-1-4-16(18)14-21-9-7-15(8-10-21)12-20-13-17-5-3-11-22-17;;/h1-2,4,6,15,17,20H,3,5,7-14H2;2*1H
• InChIKey: YYBVCZHMXMDSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine dihydrochloride
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine dihydrochloride
• 别名: {[1-(2-Fluorobenzyl)piperidin-4-yl]methyl}(tetrahy -drofuran-2-ylmethyl)amine dihydrochloride

登记号

• MDL号: MFCD06800735
• PubChem SID: 160979137
• PubChem CID: 45075074

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4197958
• LogD (pH = 7.4): -1.149065
• Log P: 2.5802925
• 摩尔折射率: 88.0462 cm^3
• 极化性: 34.35958 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false