6-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 524534
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: c1(n(ccn1)C)CN1CCN(CC2(O)CNCCOC2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)CC1(O)CNCCOC1
• InChI: InChI=1S/C15H27N5O2/c1-18-4-2-17-14(18)10-19-5-7-20(8-6-19)12-15(21)11-16-3-9-22-13-15/h2,4,16,21H,3,5-13H2,1H3
• InChIKey: KIMAABLKQDBCRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}methyl)-1,4-oxazepan-6-ol
• 别名: 6-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.292494
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.8407664
• LogD (pH = 7.4): -3.2331755
• Log P: -1.3493354
• 摩尔折射率: 85.4803 cm^3
• 极化性: 33.60088 Å^3
• 极化表面积: 65.79 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: 6
• 质子供体: 2
• Log P: -1.35
• LOG S: 0.51
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4