N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 541757
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C1(C(=O)N(Cc2nc(c[nH]2)C)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)C
• InChI: InChI=1S/C21H28N4O/c1-16-14-22-19(23-16)15-24(2)20(26)21(25-10-6-3-7-11-25)12-17-8-4-5-9-18(17)13-21/h4-5,8-9,14H,3,6-7,10-13,15H2,1-2H3,(H,22,23)
• InChIKey: CCUGHLPOIJQREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9995365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88476545
• LogD (pH = 7.4): 1.3513868
• Log P: 2.3104053
• Molar Refractivity: 103.7034 cm^3
• Polarizability: 40.034386 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.55
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4