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

• ChemBase编号: 683429
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C1(CN2CCN(CCc3ncccc3)CC2)(O)CNCCOC1
• Canonical SMILES: OC1(CNCCOC1)CN1CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C17H28N4O2/c22-17(13-18-6-12-23-15-17)14-21-10-8-20(9-11-21)7-4-16-3-1-2-5-19-16/h1-3,5,18,22H,4,6-15H2
• InChIKey: DRIPUGIVCLQEMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.292514
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.673807
• LogD (pH = 7.4): -2.6792424
• Log P: -0.42689574
• 摩尔折射率: 90.3221 cm^3
• 极化性: 35.884674 Å^3
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.03
• LOG S: 0.49
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 5