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

• ChemBase编号: 636286
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(n[nH]c2c1ccc(c2)OC)CN1CCC(C2CCN(CC2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2CN1CCC(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C20H30N4O/c1-23-9-5-15(6-10-23)16-7-11-24(12-8-16)14-20-18-4-3-17(25-2)13-19(18)21-22-20/h3-4,13,15-16H,5-12,14H2,1-2H3,(H,21,22)
• InChIKey: ISJBMDHGIUTOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 6-methoxy-3-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}-1H-indazole
• 别名: 1-[(6-methoxy-1H-indazol-3-yl)methyl]-1'-methyl-4,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 12.373938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6064374
• LogD (pH = 7.4): -0.35617667
• Log P: 2.2735817
• 摩尔折射率: 102.9219 cm^3
• 极化性: 40.882706 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.05
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4