5-methoxy-3-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1H-indazole

• ChemBase编号: 558504
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C20H30N4O2/c1-25-17-5-6-19-18(14-17)20(22-21-19)15-24-8-3-2-4-16(24)7-9-23-10-12-26-13-11-23/h5-6,14,16H,2-4,7-13,15H2,1H3,(H,21,22)
• InChIKey: JACATUBHPMZHHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1H-indazole
• IUPAC传统名: 5-methoxy-3-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1H-indazole
• 别名: 5-methoxy-3-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}methyl)-1H-indazole

理论计算性质

JChem

• Acid pKa: 12.078359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.540786
• LogD (pH = 7.4): 0.7717226
• Log P: 1.9317421
• 摩尔折射率: 104.328 cm^3
• 极化性: 41.550903 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.5
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 6