1-(2,3-dihydro-1H-inden-2-yl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine

• ChemBase ID: 618311
• Molecular Formular: C22H30N4OS
• Molecular Mass: 398.5648
• Monoisotopic Mass: 398.2140326
• SMILES: c1(ncc(s1)CNC1CN(C2Cc3c(C2)cccc3)CCC1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(s1)CNC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4OS/c1-2-5-18-13-20(12-17(18)4-1)26-7-3-6-19(16-26)23-14-21-15-24-22(28-21)25-8-10-27-11-9-25/h1-2,4-5,15,19-20,23H,3,6-14,16H2
• InChIKey: XAENUAZWXZXIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32035372
• LogD (pH = 7.4): 1.9812689
• Log P: 3.4936192
• Molar Refractivity: 114.8526 cm^3
• Polarizability: 44.16969 Å^3
• Polar Surface Area: 40.63 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: 2.98
• LOG S: -3.94
• Polar Surface Area: 40.63 Å^2
• Rotatable Bonds: 5