1-(furan-3-ylmethyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 341840
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2cocc2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1ccoc1
• InChI: InChI=1S/C14H20N4O/c1-16-4-3-15-14(16)11-18-7-5-17(6-8-18)10-13-2-9-19-12-13/h2-4,9,12H,5-8,10-11H2,1H3
• InChIKey: BLMDXLVEDPRRLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-(3-furylmethyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3639247
• LogD (pH = 7.4): 0.5427209
• Log P: 0.8048533
• 摩尔折射率: 74.9553 cm^3
• 极化性: 28.728573 Å^3
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -0.28
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 4