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

• ChemBase ID: 709335
• Molecular Formular: C22H32N4OS
• Molecular Mass: 400.58068
• Monoisotopic Mass: 400.22968266
• SMILES: c1(ncc(s1)CN1CC(Nc2ccc(cc2)C(C)C)CCC1)N1CCOCC1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)Cc1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C22H32N4OS/c1-17(2)18-5-7-19(8-6-18)24-20-4-3-9-25(15-20)16-21-14-23-22(28-21)26-10-12-27-13-11-26/h5-8,14,17,20,24H,3-4,9-13,15-16H2,1-2H3
• InChIKey: ROKBMCVPKUXHNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5860054
• LogD (pH = 7.4): 3.359683
• Log P: 4.264741
• Molar Refractivity: 118.2544 cm^3
• Polarizability: 44.589714 Å^3
• Polar Surface Area: 40.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.36
• LOG S: -5.13
• Polar Surface Area: 40.63 Å^2
• Rotatable Bonds: 5