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

• ChemBase ID: 482148
• Molecular Formular: C24H28N4
• Molecular Mass: 372.50592
• Monoisotopic Mass: 372.23139692
• SMILES: n1(c(ccc1)CNC1CN(C2Cc3c(C2)cccc3)CCC1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)n1cccc1CNC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4/c1-2-7-20-15-24(14-19(20)6-1)27-12-4-8-21(18-27)26-17-23-10-5-13-28(23)22-9-3-11-25-16-22/h1-3,5-7,9-11,13,16,21,24,26H,4,8,12,14-15,17-18H2
• InChIKey: YRFYAOSSUUNNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09602954
• LogD (pH = 7.4): 1.8034266
• Log P: 3.792441
• Molar Refractivity: 124.3567 cm^3
• Polarizability: 45.09886 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: -3.87
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5