6-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 742847
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: [nH]1c(cc(n1)Cc1ccccc1)C1CCN(CC2(O)CNCCOC2)CC1
• Canonical SMILES: OC1(CNCCOC1)CN1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H30N4O2/c26-21(14-22-8-11-27-16-21)15-25-9-6-18(7-10-25)20-13-19(23-24-20)12-17-4-2-1-3-5-17/h1-5,13,18,22,26H,6-12,14-16H2,(H,23,24)
• InChIKey: WXXAYDDGAKJFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[4-(5-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.28227
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7770808
• LogD (pH = 7.4): -1.075862
• Log P: 1.2838299
• 摩尔折射率: 107.38 cm^3
• 极化性: 41.575413 Å^3
• 极化表面积: 73.41 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: 5
• 质子供体: 3
• Log P: 1.62
• LOG S: -2.06
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 5