2-(piperidin-1-yl)-N-[3-(1H-pyrazol-1-yl)propyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 837400
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)C(=O)NCCCn1nccc1
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCCCn1cccn1
• InChI: InChI=1S/C21H28N4O/c26-20(22-10-6-14-25-15-7-11-23-25)21(24-12-4-1-5-13-24)16-18-8-2-3-9-19(18)17-21/h2-3,7-9,11,15H,1,4-6,10,12-14,16-17H2,(H,22,26)
• InChIKey: YQFKAWZRVUAIPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.447585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20225166
• LogD (pH = 7.4): 1.5655763
• Log P: 2.56573
• Molar Refractivity: 115.1786 cm^3
• Polarizability: 40.106693 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.02
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6