5-methoxy-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1H-indazole

• ChemBase编号: 730107
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C21H23N3O3/c1-14-5-3-4-6-19(14)27-15-9-11-24(12-10-15)21(25)20-17-13-16(26-2)7-8-18(17)22-23-20/h3-8,13,15H,9-12H2,1-2H3,(H,22,23)
• InChIKey: AMPKBLLLPMGVTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1H-indazole
• IUPAC传统名: 5-methoxy-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1H-indazole
• 别名: 5-methoxy-3-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.402213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.988106
• LogD (pH = 7.4): 2.9876904
• Log P: 2.9881117
• 摩尔折射率: 104.0615 cm^3
• 极化性: 40.516483 Å^3
• 极化表面积: 67.45 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: 2.4
• LOG S: -3.91
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4