1-{2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 559403
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: n1c(N(CC2OCCOC2)C)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N(CC1COCCO1)C
• InChI: InChI=1S/C15H24N4O3/c1-18(10-13-11-21-8-9-22-13)15-16-5-2-14(17-15)19-6-3-12(20)4-7-19/h2,5,12-13,20H,3-4,6-11H2,1H3
• InChIKey: SNCYHKMWQIYHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]pyrimidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: 1-{2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]pyrimidin-4-yl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.5154054
• LogD (pH = 7.4): 0.5291297
• Log P: 0.65141743
• Molar Refractivity: 85.3515 cm^3
• Polarizability: 31.667906 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -1.59
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 4