6-methoxy-3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-indazole

• ChemBase ID: 771195
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(n[nH]c2c1ccc(c2)OC)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C19H22N4O/c1-24-14-8-9-15-17(12-14)21-22-18(15)13-23-11-5-3-7-19(23)16-6-2-4-10-20-16/h2,4,6,8-10,12,19H,3,5,7,11,13H2,1H3,(H,21,22)
• InChIKey: YOQUHLOMVAPRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-indazole
• IUPAC Traditional name: 6-methoxy-3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-indazole
• Synonyms: 6-methoxy-3-{[2-(2-pyridinyl)-1-piperidinyl]methyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.373363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5497608
• LogD (pH = 7.4): 2.7260423
• Log P: 2.8121002
• Molar Refractivity: 94.3776 cm^3
• Polarizability: 37.722466 Å^3
• Polar Surface Area: 54.04 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: 2.21
• LOG S: -1.13
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4