N-(1H-indazol-7-yl)-3-(4-methoxyphenoxymethyl)piperidine-1-carboxamide

• ChemBase ID: 357501
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: C(=O)(N1CC(COc2ccc(cc2)OC)CCC1)Nc1c2[nH]ncc2ccc1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C21H24N4O3/c1-27-17-7-9-18(10-8-17)28-14-15-4-3-11-25(13-15)21(26)23-19-6-2-5-16-12-22-24-20(16)19/h2,5-10,12,15H,3-4,11,13-14H2,1H3,(H,22,24)(H,23,26)
• InChIKey: FILBCCPRGMQOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-7-yl)-3-(4-methoxyphenoxymethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(1H-indazol-7-yl)-3-(4-methoxyphenoxymethyl)piperidine-1-carboxamide
• Synonyms: N-1H-indazol-7-yl-3-[(4-methoxyphenoxy)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.485567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.644492
• LogD (pH = 7.4): 2.6441743
• Log P: 2.6445222
• Molar Refractivity: 108.5728 cm^3
• Polarizability: 41.921837 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -4.54
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 5