N-benzyl-N-methyl-2-{[(pyridin-4-ylmethyl)amino]methyl}-2,3-dihydro-1H-inden-2-amine

• ChemBase ID: 642119
• Molecular Formular: C24H27N3
• Molecular Mass: 357.49128
• Monoisotopic Mass: 357.22049788
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNCc1ccncc1
• Canonical SMILES: CN(C1(CNCc2ccncc2)Cc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H27N3/c1-27(18-21-7-3-2-4-8-21)24(15-22-9-5-6-10-23(22)16-24)19-26-17-20-11-13-25-14-12-20/h2-14,26H,15-19H2,1H3
• InChIKey: LBVYFGQSLCZERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-2-{[(pyridin-4-ylmethyl)amino]methyl}-2,3-dihydro-1H-inden-2-amine
• IUPAC Traditional name: N-benzyl-N-methyl-2-{[(pyridin-4-ylmethyl)amino]methyl}-1,3-dihydroinden-2-amine
• Synonyms: N-benzyl-N-methyl-2-{[(4-pyridinylmethyl)amino]methyl}-2-indanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42247638
• LogD (pH = 7.4): 1.8332587
• Log P: 4.0935984
• Molar Refractivity: 112.0178 cm^3
• Polarizability: 43.769814 Å^3
• Polar Surface Area: 28.16 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: 4.22
• LOG S: -3.7
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 7