4-(5-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase ID: 357861
• Molecular Formular: C21H25N3O4S
• Molecular Mass: 415.5059
• Monoisotopic Mass: 415.1565773
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C21H25N3O4S/c25-20(15-3-4-18-19(10-15)28-14-27-18)16-2-1-5-23(12-16)13-17-11-22-21(29-17)24-6-8-26-9-7-24/h3-4,10-11,16H,1-2,5-9,12-14H2
• InChIKey: HEBVWJNJTGYFGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC Traditional name: 4-(5-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• Synonyms: 1,3-benzodioxol-5-yl(1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.49679
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.8919625
• LogD (pH = 7.4): 2.5304677
• Log P: 2.8861587
• Molar Refractivity: 110.3815 cm^3
• Polarizability: 42.412697 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.69
• LOG S: -2.05
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 5