1-(2,3-dihydro-1H-inden-2-yl)-N-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase ID: 615571
• Molecular Formular: C24H28N4
• Molecular Mass: 372.50592
• Monoisotopic Mass: 372.23139692
• SMILES: n1(c(ccc1)CNC1CN(C2Cc3c(C2)cccc3)CCC1)c1ncccc1
• Canonical SMILES: C1CC(NCc2cccn2c2ccccn2)CN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4/c1-2-8-20-16-23(15-19(20)7-1)27-13-5-9-21(18-27)26-17-22-10-6-14-28(22)24-11-3-4-12-25-24/h1-4,6-8,10-12,14,21,23,26H,5,9,13,15-18H2
• InChIKey: CBYQKBVFMXBBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8906458
• LogD (pH = 7.4): 2.41391
• Log P: 4.3868985
• Molar Refractivity: 124.6702 cm^3
• Polarizability: 44.39823 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -4.26
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5