6-methoxy-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1H-indazole

• ChemBase编号: 380457
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n[nH]c2c1ccc(c2)OC)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H24N4O2/c1-25-17-4-5-18-19(11-17)22-23-20(18)13-24-9-6-16(7-10-24)26-14-15-3-2-8-21-12-15/h2-5,8,11-12,16H,6-7,9-10,13-14H2,1H3,(H,22,23)
• InChIKey: AWUIMABAAOGSAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 6-methoxy-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1H-indazole
• 别名: 6-methoxy-3-{[4-(3-pyridinylmethoxy)-1-piperidinyl]methyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 12.373616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6646637
• LogD (pH = 7.4): 1.1099224
• Log P: 1.6294919
• 摩尔折射率: 101.488 cm^3
• 极化性: 40.234188 Å^3
• 极化表面积: 63.27 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: 2.01
• LOG S: -1.18
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6