[1-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol

• ChemBase ID: 834506
• Molecular Formular: C14H22FN3O3
• Molecular Mass: 299.3411832
• Monoisotopic Mass: 299.1645198
• SMILES: n1c(N2CC(CO)(CCC2)CCOC)ncc(c1OC)F
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1ncc(c(n1)OC)F
• InChI: InChI=1S/C14H22FN3O3/c1-20-7-5-14(10-19)4-3-6-18(9-14)13-16-8-11(15)12(17-13)21-2/h8,19H,3-7,9-10H2,1-2H3
• InChIKey: KRYYZMUOJRPZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• Synonyms: [1-(5-fluoro-4-methoxy-2-pyrimidinyl)-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066479
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3788472
• LogD (pH = 7.4): 1.3796288
• Log P: 1.3796388
• Molar Refractivity: 78.1573 cm^3
• Polarizability: 29.130825 Å^3
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -3.22
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 6