1-[(2-chloro-4-fluorophenyl)methyl]-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 702477
• Molecular Formular: C24H28ClFN2O2
• Molecular Mass: 430.9427232
• Monoisotopic Mass: 430.18233405
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(Cc3c(cc(cc3)F)Cl)CC2)cc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H28ClFN2O2/c25-23-16-20(26)7-4-19(23)17-27-14-10-22(11-15-27)30-21-8-5-18(6-9-21)24(29)28-12-2-1-3-13-28/h4-9,16,22H,1-3,10-15,17H2
• InChIKey: PRTXGWIGFIOHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-(2-chloro-4-fluorobenzyl)-4-[4-(1-piperidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9333231
• LogD (pH = 7.4): 4.3106174
• Log P: 4.461959
• Molar Refractivity: 118.6199 cm^3
• Polarizability: 45.289455 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.72
• LOG S: -5.14
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5