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

• ChemBase编号: 464240
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: n1(c(ncc1)C)CC1CCN(CC2COCC2)CC1
• Canonical SMILES: Cc1nccn1CC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C15H25N3O/c1-13-16-5-8-18(13)11-14-2-6-17(7-3-14)10-15-4-9-19-12-15/h5,8,14-15H,2-4,6-7,9-12H2,1H3
• InChIKey: ZSGRDYPZXCTIGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7153156
• LogD (pH = 7.4): -2.0338888
• Log P: 0.70769835
• 摩尔折射率: 77.213 cm^3
• 极化性: 29.842632 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 0.74
• LOG S: -0.74
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4