[1-(2-fluoro-5-methylbenzoyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase ID: 567430
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: c1(C(=O)N2CCC(C(c3ncccc3)O)CC2)c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCC(CC1)C(c1ccccn1)O)F
• InChI: InChI=1S/C19H21FN2O2/c1-13-5-6-16(20)15(12-13)19(24)22-10-7-14(8-11-22)18(23)17-4-2-3-9-21-17/h2-6,9,12,14,18,23H,7-8,10-11H2,1H3
• InChIKey: VCEWAMAXZJCMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-fluoro-5-methylbenzoyl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC Traditional name: [1-(2-fluoro-5-methylbenzoyl)piperidin-4-yl](pyridin-2-yl)methanol
• Synonyms: [1-(2-fluoro-5-methylbenzoyl)-4-piperidinyl](2-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4568865
• LogD (pH = 7.4): 2.50559
• Log P: 2.5062509
• Molar Refractivity: 90.4085 cm^3
• Polarizability: 34.226078 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.2
• LOG S: -4.24
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3