[1-(2-methylpyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

• ChemBase ID: 587026
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: n1c(N2CC(CO)(CCCc3ccccc3)CCC2)ccnc1C
• Canonical SMILES: OCC1(CCCN(C1)c1ccnc(n1)C)CCCc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-17-21-13-10-19(22-17)23-14-6-12-20(15-23,16-24)11-5-9-18-7-3-2-4-8-18/h2-4,7-8,10,13,24H,5-6,9,11-12,14-16H2,1H3
• InChIKey: GDBWRIBFQMJODQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methylpyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-methylpyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• Synonyms: [1-(2-methylpyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.300691
• LogD (pH = 7.4): 4.116909
• Log P: 4.151095
• Molar Refractivity: 98.7732 cm^3
• Polarizability: 37.42805 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -4.3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6