5-methoxy-3-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-1H-indazole

• ChemBase编号: 470795
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(CN1CCC(CC1)C(=O)N1CCCCC1)n[nH]2
• InChI: InChI=1S/C20H28N4O2/c1-26-16-5-6-18-17(13-16)19(22-21-18)14-23-11-7-15(8-12-23)20(25)24-9-3-2-4-10-24/h5-6,13,15H,2-4,7-12,14H2,1H3,(H,21,22)
• InChIKey: IKGPIPLHEWPHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 5-methoxy-3-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-1H-indazole
• 别名: 5-methoxy-3-{[4-(1-piperidinylcarbonyl)-1-piperidinyl]methyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 12.078372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.323861
• LogD (pH = 7.4): 1.3366517
• Log P: 1.7253914
• 摩尔折射率: 102.6963 cm^3
• 极化性: 40.53192 Å^3
• 极化表面积: 61.46 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: 2.27
• LOG S: -3.74
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4