[3-(cyclopropylmethyl)-1-(5-fluoro-2-methylbenzoyl)piperidin-3-yl]methanol

• ChemBase ID: 387082
• Molecular Formular: C18H24FNO2
• Molecular Mass: 305.3870632
• Monoisotopic Mass: 305.17910723
• SMILES: C(=O)(N1CC(CC2CC2)(CO)CCC1)c1c(ccc(c1)F)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc(F)ccc1C)CC1CC1
• InChI: InChI=1S/C18H24FNO2/c1-13-3-6-15(19)9-16(13)17(22)20-8-2-7-18(11-20,12-21)10-14-4-5-14/h3,6,9,14,21H,2,4-5,7-8,10-12H2,1H3
• InChIKey: XREOWNJEBNNRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopropylmethyl)-1-(5-fluoro-2-methylbenzoyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(cyclopropylmethyl)-1-(5-fluoro-2-methylbenzoyl)piperidin-3-yl]methanol
• Synonyms: [3-(cyclopropylmethyl)-1-(5-fluoro-2-methylbenzoyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0699625
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9523604
• LogD (pH = 7.4): 2.9523606
• Log P: 2.9523606
• Molar Refractivity: 84.9222 cm^3
• Polarizability: 32.172394 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.37
• LOG S: -3.45
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4