N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase ID: 547986
• Molecular Formular: C21H22N6O2
• Molecular Mass: 390.43838
• Monoisotopic Mass: 390.18042397
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(Cc2cc3c(non3)cc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCC1CCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C21H22N6O2/c28-21(20-16-5-1-2-6-17(16)23-24-20)22-11-15-4-3-9-27(13-15)12-14-7-8-18-19(10-14)26-29-25-18/h1-2,5-8,10,15H,3-4,9,11-13H2,(H,22,28)(H,23,24)
• InChIKey: DTCYUHLQOZINCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• Synonyms: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-piperidinyl]methyl}-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.23374
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38394776
• LogD (pH = 7.4): 1.3848635
• Log P: 2.1071854
• Molar Refractivity: 110.5359 cm^3
• Polarizability: 43.409393 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.29
• LOG S: -4.18
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 5