1-[2-(4-methanesulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase ID: 826422
• Molecular Formular: C15H25N5O3S
• Molecular Mass: 355.4557
• Monoisotopic Mass: 355.16781069
• SMILES: S(=O)(=O)(N1CCN(c2nc(N3CC(O)CCC3)ccn2)CCC1)C
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H25N5O3S/c1-24(22,23)20-9-3-8-18(10-11-20)15-16-6-5-14(17-15)19-7-2-4-13(21)12-19/h5-6,13,21H,2-4,7-12H2,1H3
• InChIKey: GODOCUYOSPATQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methanesulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-(4-methanesulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol
• Synonyms: 1-{2-[4-(methylsulfonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869825
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2016342
• LogD (pH = 7.4): -0.16859579
• Log P: -0.056458283
• Molar Refractivity: 94.1302 cm^3
• Polarizability: 35.62826 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -3.29
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 2