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

• ChemBase ID: 587114
• Molecular Formular: C22H26N4S
• Molecular Mass: 378.53364
• Monoisotopic Mass: 378.18781785
• SMILES: n1(c2nccs2)c(ccc1)CNC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: C1CC(NCc2cccn2c2nccs2)CN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4S/c1-2-6-18-14-21(13-17(18)5-1)25-10-3-7-19(16-25)24-15-20-8-4-11-26(20)22-23-9-12-27-22/h1-2,4-6,8-9,11-12,19,21,24H,3,7,10,13-16H2
• InChIKey: BMWCRCCOAITRQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86143893
• LogD (pH = 7.4): 2.3878787
• Log P: 4.353156
• Molar Refractivity: 121.1953 cm^3
• Polarizability: 43.028374 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: 3.77
• LOG S: -3.88
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5