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

• ChemBase ID: 361367
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: c1(ncc(s1)CN1CCC(c2n[nH]cc2)CC1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(s1)CN1CCC(CC1)c1cc[nH]n1
• InChI: InChI=1S/C16H23N5OS/c1-4-18-19-15(1)13-2-5-20(6-3-13)12-14-11-17-16(23-14)21-7-9-22-10-8-21/h1,4,11,13H,2-3,5-10,12H2,(H,18,19)
• InChIKey: DLTOHPRZVWZHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC Traditional name: 4-(5-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• Synonyms: 4-(5-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61330026
• LogD (pH = 7.4): 1.1606297
• Log P: 1.9849246
• Molar Refractivity: 92.6447 cm^3
• Polarizability: 34.7594 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.52
• LOG S: -0.18
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 4