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

• ChemBase ID: 512884
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-5-methyl-1H-indazole
• IUPAC Traditional name: 3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-5-methyl-1H-indazole
• Synonyms: 3-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-5-methyl-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.389299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.988106
• LogD (pH = 7.4): 2.9876778
• Log P: 2.9881117
• Molar Refractivity: 104.0615 cm^3
• Polarizability: 40.51399 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -3.96
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4