[3-(cyclopropylmethyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]methanol

• ChemBase ID: 753577
• Molecular Formular: C17H27N3O
• Molecular Mass: 289.41578
• Monoisotopic Mass: 289.2154125
• SMILES: c1(N2CC(CC3CC3)(CO)CCC2)nc(ncc1CC)C
• Canonical SMILES: OCC1(CCCN(C1)c1nc(C)ncc1CC)CC1CC1
• InChI: InChI=1S/C17H27N3O/c1-3-15-10-18-13(2)19-16(15)20-8-4-7-17(11-20,12-21)9-14-5-6-14/h10,14,21H,3-9,11-12H2,1-2H3
• InChIKey: WYKWXVKBFRTGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopropylmethyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(cyclopropylmethyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]methanol
• Synonyms: [3-(cyclopropylmethyl)-1-(5-ethyl-2-methyl-4-pyrimidinyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6727507
• LogD (pH = 7.4): 3.3114676
• Log P: 3.3312511
• Molar Refractivity: 86.4658 cm^3
• Polarizability: 32.620667 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -3.55
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5