[1-(4-methoxypyrimidin-2-yl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol

• ChemBase ID: 418831
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: n1c(N2CCC(CC2)(CO)CCOc2ccccc2)nccc1OC
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)c1nccc(n1)OC
• InChI: InChI=1S/C19H25N3O3/c1-24-17-7-11-20-18(21-17)22-12-8-19(15-23,9-13-22)10-14-25-16-5-3-2-4-6-16/h2-7,11,23H,8-10,12-15H2,1H3
• InChIKey: OWDBLYOFQFFXKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methoxypyrimidin-2-yl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(4-methoxypyrimidin-2-yl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• Synonyms: [1-(4-methoxypyrimidin-2-yl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101733
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7219577
• LogD (pH = 7.4): 2.7713838
• Log P: 2.7720544
• Molar Refractivity: 97.6036 cm^3
• Polarizability: 37.09795 Å^3
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.75
• LOG S: -4.91
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 7