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

• ChemBase编号: 555260
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: N1(c2nccnc2)CCN(CC2(O)CNCCOC2)CC1
• Canonical SMILES: OC1(CNCCOC1)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C14H23N5O2/c20-14(10-16-3-8-21-12-14)11-18-4-6-19(7-5-18)13-9-15-1-2-17-13/h1-2,9,16,20H,3-8,10-12H2
• InChIKey: BPWPXXIFYTYFRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.292485
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.1135435
• LogD (pH = 7.4): -3.0385537
• Log P: -1.2019482
• 摩尔折射率: 80.1874 cm^3
• 极化性: 31.018057 Å^3
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.57
• LOG S: 0.53
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 3