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

• ChemBase ID: 746406
• Molecular Formular: C21H27N5OS
• Molecular Mass: 397.53698
• Monoisotopic Mass: 397.19363151
• SMILES: n1c(noc1CCNC1CCN(c2ccc(c3ncsc3)cc2)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CCNC1CCN(CC1)c1ccc(cc1)c1cscn1)C
• InChI: InChI=1S/C21H27N5OS/c1-15(2)21-24-20(27-25-21)7-10-22-17-8-11-26(12-9-17)18-5-3-16(4-6-18)19-13-28-14-23-19/h3-6,13-15,17,22H,7-12H2,1-2H3
• InChIKey: AQGVUDUTNMXSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[4-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[4-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• Synonyms: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[4-(1,3-thiazol-4-yl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7338199
• LogD (pH = 7.4): 1.9796387
• Log P: 4.0012665
• Molar Refractivity: 113.6965 cm^3
• Polarizability: 43.936928 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -3.73
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 7