methyl 2-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}piperidine-1-carboxylate

• ChemBase ID: 861506
• Molecular Formular: C20H27FN2O3
• Molecular Mass: 362.4383832
• Monoisotopic Mass: 362.20057095
• SMILES: N1(C(C(=O)N2CCC(Cc3c(F)cccc3)CC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H27FN2O3/c1-26-20(25)23-11-5-4-8-18(23)19(24)22-12-9-15(10-13-22)14-16-6-2-3-7-17(16)21/h2-3,6-7,15,18H,4-5,8-14H2,1H3
• InChIKey: ARUINDAIVRCPOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}piperidine-1-carboxylate
• IUPAC Traditional name: methyl 2-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}piperidine-1-carboxylate
• Synonyms: methyl 2-{[4-(2-fluorobenzyl)-1-piperidinyl]carbonyl}-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.988335
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.07553
• LogD (pH = 7.4): 3.07553
• Log P: 3.07553
• Molar Refractivity: 97.0734 cm^3
• Polarizability: 37.38238 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -4.37
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4