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

• ChemBase编号: 665998
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(n(ccn1)C)CN1CCN(CC2COCC2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C14H24N4O/c1-16-4-3-15-14(16)11-18-7-5-17(6-8-18)10-13-2-9-19-12-13/h3-4,13H,2,5-12H2,1H3
• InChIKey: ICZNLQQGQXYUJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.488642
• LogD (pH = 7.4): -1.3921274
• Log P: -0.041090436
• 摩尔折射率: 76.423 cm^3
• 极化性: 29.603455 Å^3
• 极化表面积: 33.53 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: -0.48
• LOG S: 0.29
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4