[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]methanamine dihydrochloride

• ChemBase编号: 244296
• 分子式: C13H27Cl2N3O
• 平均质量: 312.27898
• 单一同位素质量: 311.15311786
• SMILES: C(=O)(N1CCN(CC1)C)C1CCC(CC1)CN.Cl.Cl
• Canonical SMILES: NCC1CCC(CC1)C(=O)N1CCN(CC1)C.Cl.Cl
• InChI: InChI=1S/C13H25N3O.2ClH/c1-15-6-8-16(9-7-15)13(17)12-4-2-11(10-14)3-5-12;;/h11-12H,2-10,14H2,1H3;2*1H
• InChIKey: WTKVHKZVHBKMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(4-methylpiperazine-1-carbonyl)cyclohexyl]methanamine dihydrochloride
• IUPAC传统名: [4-(4-methylpiperazine-1-carbonyl)cyclohexyl]methanamine dihydrochloride
• 别名: [4-(4-methylpiperazine-1-carbonyl)cyclohexyl]methanamine dihydrochloride

登记号

• MDL号: MFCD22628497
• PubChem SID: 164300206
• PubChem CID: 71757471

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.2704744
• LogD (pH = 7.4): -2.541778
• Log P: 0.199098
• 摩尔折射率: 69.5694 cm^3
• 极化性: 27.476744 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.411

产品相关信息

• 纯度: 95%