{1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol

• ChemBase ID: 407492
• Molecular Formular: C17H25ClFNO2
• Molecular Mass: 329.8373032
• Monoisotopic Mass: 329.15578495
• SMILES: N1(Cc2c(cc(cc2)F)Cl)CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H25ClFNO2/c1-22-9-3-7-17(13-21)6-2-8-20(12-17)11-14-4-5-15(19)10-16(14)18/h4-5,10,21H,2-3,6-9,11-13H2,1H3
• InChIKey: XCZFIXZQBYPJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol
• Synonyms: [1-(2-chloro-4-fluorobenzyl)-3-(3-methoxypropyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1190238
• LogD (pH = 7.4): 2.7386937
• Log P: 3.0695431
• Molar Refractivity: 88.2902 cm^3
• Polarizability: 34.24188 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -2.29
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7