6-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 494263
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1(nccc1)CCC1CCN(CC2(O)CNCCOC2)CC1
• Canonical SMILES: OC1(CNCCOC1)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C16H28N4O2/c21-16(12-17-6-11-22-14-16)13-19-8-2-15(3-9-19)4-10-20-7-1-5-18-20/h1,5,7,15,17,21H,2-4,6,8-14H2
• InChIKey: SQADHCZCRFJWGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 97.5595 cm^3
• 极化性: 33.90755 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.294467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2869573
• LogD (pH = 7.4): -2.6845033
• Log P: -0.034342412

Provided by Chembridge

• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -0.52