2-[2-(3-hydroxyphenyl)ethyl]-N-(1H-indazol-7-yl)piperidine-1-carboxamide

• ChemBase ID: 714012
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C(=O)(N1C(CCc2cc(O)ccc2)CCCC1)Nc1c2[nH]ncc2ccc1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C21H24N4O2/c26-18-8-3-5-15(13-18)10-11-17-7-1-2-12-25(17)21(27)23-19-9-4-6-16-14-22-24-20(16)19/h3-6,8-9,13-14,17,26H,1-2,7,10-12H2,(H,22,24)(H,23,27)
• InChIKey: FYIOVBSGNKLQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-hydroxyphenyl)ethyl]-N-(1H-indazol-7-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 2-[2-(3-hydroxyphenyl)ethyl]-N-(1H-indazol-7-yl)piperidine-1-carboxamide
• Synonyms: 2-[2-(3-hydroxyphenyl)ethyl]-N-1H-indazol-7-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.425966
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.7120187
• LogD (pH = 7.4): 3.7080512
• Log P: 3.7120955
• Molar Refractivity: 107.1679 cm^3
• Polarizability: 41.17962 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.29
• LOG S: -4.09
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4