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

• ChemBase ID: 470795
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.078372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.323861
• LogD (pH = 7.4): 1.3366517
• Log P: 1.7253914
• Molar Refractivity: 102.6963 cm^3
• Polarizability: 40.53192 Å^3
• Polar Surface Area: 61.46 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: 2.27
• LOG S: -3.74
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4