2-[benzyl(methyl)amino]-N-[2-(pyridin-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 320826
• Molecular Formular: C25H27N3O
• Molecular Mass: 385.50138
• Monoisotopic Mass: 385.2154125
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)NCCc1ccncc1
• InChI: InChI=1S/C25H27N3O/c1-28(19-21-7-3-2-4-8-21)25(17-22-9-5-6-10-23(22)18-25)24(29)27-16-13-20-11-14-26-15-12-20/h2-12,14-15H,13,16-19H2,1H3,(H,27,29)
• InChIKey: ACGZQOCCRQXNTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]-N-[2-(pyridin-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[benzyl(methyl)amino]-N-[2-(pyridin-4-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[benzyl(methyl)amino]-N-[2-(4-pyridinyl)ethyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.387766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2205858
• LogD (pH = 7.4): 3.1089823
• Log P: 3.9457583
• Molar Refractivity: 117.0021 cm^3
• Polarizability: 45.393566 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -4.48
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7