{4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl}methanamine

• ChemBase编号: 245950
• 分子式: C15H23N3
• 平均质量: 245.36322
• 单一同位素质量: 245.18919775
• SMILES: N1(c2ccc(cc2)CN)CCN(CC2CC2)CC1
• Canonical SMILES: NCc1ccc(cc1)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C15H23N3/c16-11-13-3-5-15(6-4-13)18-9-7-17(8-10-18)12-14-1-2-14/h3-6,14H,1-2,7-12,16H2
• InChIKey: DJPHOOYDEDBMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl}methanamine
• IUPAC传统名: {4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl}methanamine
• 别名: {4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl}methanamine

登记号

• MDL号: MFCD10033297
• PubChem SID: 164301860
• PubChem CID: 11615705

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.140749
• LogD (pH = 7.4): -1.5809158
• Log P: 1.834755
• 摩尔折射率: 76.9521 cm^3
• 极化性: 29.66587 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.965

产品相关信息

• 纯度: 95%