(cyclopropylmethyl)({2-[4-(3-methylphenyl)piperazin-1-yl]ethyl})amine dihydrochloride

• ChemBase编号: 246140
• 分子式: C17H29Cl2N3
• 平均质量: 346.33826
• 单一同位素质量: 345.1738533
• SMILES: N1(c2cc(ccc2)C)CCN(CC1)CCNCC1CC1.Cl.Cl
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCNCC1CC1.Cl.Cl
• InChI: InChI=1S/C17H27N3.2ClH/c1-15-3-2-4-17(13-15)20-11-9-19(10-12-20)8-7-18-14-16-5-6-16;;/h2-4,13,16,18H,5-12,14H2,1H3;2*1H
• InChIKey: BRUXTYFOLUAGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)({2-[4-(3-methylphenyl)piperazin-1-yl]ethyl})amine dihydrochloride
• IUPAC传统名: (cyclopropylmethyl)({2-[4-(3-methylphenyl)piperazin-1-yl]ethyl})amine dihydrochloride
• 别名: (cyclopropylmethyl)({2-[4-(3-methylphenyl)piperazin-1-yl]ethyl})amine dihydrochloride

登记号

• MDL号: MFCD23144228
• PubChem SID: 164302050
• PubChem CID: 71757891

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59638137
• LogD (pH = 7.4): 0.18771146
• Log P: 2.8580046
• 摩尔折射率: 86.2443 cm^3
• 极化性: 33.28337 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.34

产品相关信息

• 纯度: 95%