3-{[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]formamido}propanamide

• ChemBase ID: 537932
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)C(=O)NCCC(=O)N
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCCC(=O)N
• InChI: InChI=1S/C18H25N3O2/c19-16(22)8-9-20-17(23)18(21-10-4-1-5-11-21)12-14-6-2-3-7-15(14)13-18/h2-3,6-7H,1,4-5,8-13H2,(H2,19,22)(H,20,23)
• InChIKey: NPBUVNSJLSACQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]formamido}propanamide
• IUPAC Traditional name: 3-{[2-(piperidin-1-yl)-1,3-dihydroinden-2-yl]formamido}propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-2-(1-piperidinyl)-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.453105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6098261
• LogD (pH = 7.4): 0.15487897
• Log P: 1.1842428
• Molar Refractivity: 89.927 cm^3
• Polarizability: 34.908382 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.71
• LOG S: -1.53
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5