[1-(5-ethylpyrimidin-2-yl)-4-(oxan-2-ylmethyl)piperidin-4-yl]methanol

• ChemBase ID: 360440
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: c1(N2CCC(CC3OCCCC3)(CC2)CO)ncc(cn1)CC
• Canonical SMILES: OCC1(CCN(CC1)c1ncc(cn1)CC)CC1CCCCO1
• InChI: InChI=1S/C18H29N3O2/c1-2-15-12-19-17(20-13-15)21-8-6-18(14-22,7-9-21)11-16-5-3-4-10-23-16/h12-13,16,22H,2-11,14H2,1H3
• InChIKey: JLINSMGUYFLTRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-ethylpyrimidin-2-yl)-4-(oxan-2-ylmethyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(5-ethylpyrimidin-2-yl)-4-(oxan-2-ylmethyl)piperidin-4-yl]methanol
• Synonyms: [1-(5-ethylpyrimidin-2-yl)-4-(tetrahydro-2H-pyran-2-ylmethyl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5110304
• LogD (pH = 7.4): 2.5123494
• Log P: 2.5123663
• Molar Refractivity: 92.7726 cm^3
• Polarizability: 35.23883 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -3.83
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 5