N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-3-(pyridin-2-yl)propanamide

• ChemBase ID: 548815
• Molecular Formular: C26H29N3O
• Molecular Mass: 399.52796
• Monoisotopic Mass: 399.23106256
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNC(=O)CCc1ncccc1
• Canonical SMILES: O=C(NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)CCc1ccccn1
• InChI: InChI=1S/C26H29N3O/c1-29(19-21-9-3-2-4-10-21)26(17-22-11-5-6-12-23(22)18-26)20-28-25(30)15-14-24-13-7-8-16-27-24/h2-13,16H,14-15,17-20H2,1H3,(H,28,30)
• InChIKey: GXDHUPGIKSUKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-3-(pyridin-2-yl)propanamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-3-(pyridin-2-yl)propanamide
• Synonyms: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-3-(2-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.741085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6512548
• LogD (pH = 7.4): 2.2807982
• Log P: 3.908216
• Molar Refractivity: 120.9735 cm^3
• Polarizability: 47.240566 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.0
• LOG S: -5.08
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8