[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl](pyridin-3-yl)methanol

• ChemBase ID: 322399
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(N2CCC(C(c3cnccc3)O)CC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)C(c1cccnc1)O
• InChI: InChI=1S/C16H20N4O2/c1-22-15-9-14(18-11-19-15)20-7-4-12(5-8-20)16(21)13-3-2-6-17-10-13/h2-3,6,9-12,16,21H,4-5,7-8H2,1H3
• InChIKey: LVAHHFVZPFBBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(6-methoxypyrimidin-4-yl)piperidin-4-yl](pyridin-3-yl)methanol
• IUPAC Traditional name: [1-(6-methoxypyrimidin-4-yl)piperidin-4-yl](pyridin-3-yl)methanol
• Synonyms: [1-(6-methoxypyrimidin-4-yl)piperidin-4-yl](pyridin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983946
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4066322
• LogD (pH = 7.4): 1.5325065
• Log P: 1.5342512
• Molar Refractivity: 84.9093 cm^3
• Polarizability: 31.834478 Å^3
• Polar Surface Area: 71.37 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: 1.42
• LOG S: -1.3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 4