4-[5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1,3-thiazol-2-yl]morpholine

• ChemBase ID: 571900
• Molecular Formular: C23H31N3O3S
• Molecular Mass: 429.57554
• Monoisotopic Mass: 429.20861287
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)N1CCOCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C23H31N3O3S/c1-17(2)29-20-7-3-5-18(13-20)22(27)19-6-4-8-25(15-19)16-21-14-24-23(30-21)26-9-11-28-12-10-26/h3,5,7,13-14,17,19H,4,6,8-12,15-16H2,1-2H3
• InChIKey: DXIDIPQPDSAOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1,3-thiazol-2-yl]morpholine
• IUPAC Traditional name: 4-(5-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• Synonyms: (3-isopropoxyphenyl)(1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.34664
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8187478
• LogD (pH = 7.4): 3.4832816
• Log P: 3.878637
• Molar Refractivity: 120.2452 cm^3
• Polarizability: 46.108074 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.95
• LOG S: -4.55
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6