3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-5-methyl-1H-indazole

• ChemBase编号: 512884
• 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)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C21H23N3O3/c1-14-3-8-19-18(13-14)20(23-22-19)21(25)24-11-9-17(10-12-24)27-16-6-4-15(26-2)5-7-16/h3-8,13,17H,9-12H2,1-2H3,(H,22,23)
• InChIKey: KAOPEHJDRVUQTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.389299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.988106
• LogD (pH = 7.4): 2.9876778
• Log P: 2.9881117
• 摩尔折射率: 104.0615 cm^3
• 极化性: 40.51399 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: 2.45
• LOG S: -3.96
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4