2-(piperidin-1-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 449492
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: C1(C(=O)NC(c2ncn[nH]2)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C19H25N5O/c1-14(17-20-13-21-23-17)22-18(25)19(24-9-5-2-6-10-24)11-15-7-3-4-8-16(15)12-19/h3-4,7-8,13-14H,2,5-6,9-12H2,1H3,(H,22,25)(H,20,21,23)
• InChIKey: XIVOZKNNUSMZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-(piperidin-1-yl)-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-(1-piperidinyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.457655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2675415
• LogD (pH = 7.4): 1.4445095
• Log P: 1.7247604
• Molar Refractivity: 98.6158 cm^3
• Polarizability: 37.377033 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -3.21
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4