2-(morpholin-3-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 560226
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: n1(c(ncc1)C1CCN(C(=O)CC2NCCOC2)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)CC1COCCN1
• InChI: InChI=1S/C18H25N5O2S/c24-17(9-15-11-25-8-4-19-15)22-5-1-14(2-6-22)18-20-3-7-23(18)10-16-12-26-13-21-16/h3,7,12-15,19H,1-2,4-6,8-11H2
• InChIKey: KABZOZIPANFDDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-3-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(morpholin-3-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 3-(2-oxo-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9771836
• LogD (pH = 7.4): -0.6330038
• Log P: -0.033495553
• Molar Refractivity: 99.2249 cm^3
• Polarizability: 38.53879 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.23
• LOG S: -2.2
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5