4-(5-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase ID: 555835
• Molecular Formular: C23H31N3O3S
• Molecular Mass: 429.57554
• Monoisotopic Mass: 429.20861287
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)N1CCOCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C23H31N3O3S/c1-16-11-19(12-17(2)22(16)28-3)21(27)18-5-4-6-25(14-18)15-20-13-24-23(30-20)26-7-9-29-10-8-26/h11-13,18H,4-10,14-15H2,1-3H3
• InChIKey: MWYPTHZYNVYHFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC Traditional name: 4-(5-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• Synonyms: (4-methoxy-3,5-dimethylphenyl)(1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.7314
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9902058
• LogD (pH = 7.4): 3.6833184
• Log P: 4.132097
• Molar Refractivity: 121.1602 cm^3
• Polarizability: 45.95781 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.11
• LOG S: -3.78
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5