2-{4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-ol

• ChemBase ID: 404789
• Molecular Formular: C16H27N5O3S
• Molecular Mass: 369.48228
• Monoisotopic Mass: 369.18346075
• SMILES: c1(S(=O)(=O)C)c(nc(N2CCN(CC2)CCO)nc1)C1CNCCC1
• Canonical SMILES: OCCN1CCN(CC1)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C16H27N5O3S/c1-25(23,24)14-12-18-16(19-15(14)13-3-2-4-17-11-13)21-7-5-20(6-8-21)9-10-22/h12-13,17,22H,2-11H2,1H3
• InChIKey: QUZWMOPIUFYDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]piperazin-1-yl}ethanol
• Synonyms: 2-{4-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]piperazin-1-yl}ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 2
• Log P: -0.19
• LOG S: -0.72
• Polar Surface Area: 98.66 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.593055
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -4.214749
• LogD (pH = 7.4): -2.6593025
• Log P: -0.77525306
• Molar Refractivity: 98.312 cm^3
• Polarizability: 38.104774 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5