3-{[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl}piperidin-3-ol

• ChemBase ID: 864406
• Molecular Formular: C13H22N4OS
• Molecular Mass: 282.40498
• Monoisotopic Mass: 282.15143234
• SMILES: c1(N2CCN(CC3(O)CNCCC3)CC2)nccs1
• Canonical SMILES: OC1(CCCNC1)CN1CCN(CC1)c1nccs1
• InChI: InChI=1S/C13H22N4OS/c18-13(2-1-3-14-10-13)11-16-5-7-17(8-6-16)12-15-4-9-19-12/h4,9,14,18H,1-3,5-8,10-11H2
• InChIKey: RZGXELLUXFQGKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: 3-{[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl}piperidin-3-ol
• Synonyms: 3-{[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05034
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4317553
• LogD (pH = 7.4): -1.7894034
• Log P: 0.60627985
• Molar Refractivity: 77.3359 cm^3
• Polarizability: 29.881464 Å^3
• Polar Surface Area: 51.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.12
• LOG S: -0.15
• Polar Surface Area: 51.63 Å^2
• Rotatable Bonds: 3