1-{1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl}propan-1-ol

• ChemBase ID: 862920
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1c(N2CCC(CC2)C(O)CC)cc(nc1c1cnccc1)C
• Canonical SMILES: CCC(C1CCN(CC1)c1cc(C)nc(n1)c1cccnc1)O
• InChI: InChI=1S/C18H24N4O/c1-3-16(23)14-6-9-22(10-7-14)17-11-13(2)20-18(21-17)15-5-4-8-19-12-15/h4-5,8,11-12,14,16,23H,3,6-7,9-10H2,1-2H3
• InChIKey: PEFIGTIMPZRWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl}propan-1-ol
• IUPAC Traditional name: 1-{1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl}propan-1-ol
• Synonyms: 1-[1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.955721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.399716
• LogD (pH = 7.4): 2.856658
• Log P: 2.867141
• Molar Refractivity: 102.7952 cm^3
• Polarizability: 35.443275 Å^3
• Polar Surface Area: 62.14 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: 2.38
• LOG S: -3.51
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 4