N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 557340
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C1(C(=O)NCc2cc3c(non3)cc2)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C22H24N4O2/c27-21(23-15-16-8-9-19-20(12-16)25-28-24-19)22(26-10-4-1-5-11-26)13-17-6-2-3-7-18(17)14-22/h2-3,6-9,12H,1,4-5,10-11,13-15H2,(H,23,27)
• InChIKey: WKIBVBYGAUEAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(1-piperidinyl)-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.084446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7213247
• LogD (pH = 7.4): 2.4954329
• Log P: 3.3506851
• Molar Refractivity: 108.0102 cm^3
• Polarizability: 42.25477 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.56
• LOG S: -4.99
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4