4-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}morpholine

• ChemBase ID: 694231
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: C(=O)(N1CCC(c2n(Cc3ncsc3)ccn2)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H23N5O2S/c23-17(21-7-9-24-10-8-21)20-4-1-14(2-5-20)16-18-3-6-22(16)11-15-12-25-13-19-15/h3,6,12-14H,1-2,4-5,7-11H2
• InChIKey: VNFPPGRFZJRFAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}morpholine
• IUPAC Traditional name: 4-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}morpholine
• Synonyms: 4-({4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.37997857
• LogD (pH = 7.4): 0.24768765
• Log P: 0.27508068
• Molar Refractivity: 95.1911 cm^3
• Polarizability: 36.331062 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.21
• LOG S: -2.97
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 3