{1-[(3-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 862563
• Molecular Formular: C20H23ClFNO
• Molecular Mass: 347.8541232
• Monoisotopic Mass: 347.14522026
• SMILES: N1(CC(Cc2ccc(F)cc2)(CO)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccc(c1)Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H23ClFNO/c21-18-4-1-3-17(11-18)13-23-10-2-9-20(14-23,15-24)12-16-5-7-19(22)8-6-16/h1,3-8,11,24H,2,9-10,12-15H2
• InChIKey: YLQPFTRIDWEZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9273123
• LogD (pH = 7.4): 3.701389
• Log P: 4.5523305
• Molar Refractivity: 97.1043 cm^3
• Polarizability: 37.503147 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.49
• LOG S: -4.04
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5