4-(5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase ID: 495034
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(ncc(s1)CN1C(c2ncccc2)CCC1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(s1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C17H22N4OS/c1-2-6-18-15(4-1)16-5-3-7-21(16)13-14-12-19-17(23-14)20-8-10-22-11-9-20/h1-2,4,6,12,16H,3,5,7-11,13H2
• InChIKey: VXVBIKZOIRJETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC Traditional name: 4-(5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• Synonyms: 4-{5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8509499
• LogD (pH = 7.4): 2.2987483
• Log P: 2.4856946
• Molar Refractivity: 91.7894 cm^3
• Polarizability: 35.268013 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.33
• LOG S: 0.48
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4