methyl 6-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)carbamoyl)pyridine-3-carboxylate

• ChemBase ID: 690579
• Molecular Formular: C21H24FN3O3
• Molecular Mass: 385.4319632
• Monoisotopic Mass: 385.18016986
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)c1ncc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H24FN3O3/c1-24(20(26)19-10-9-15(12-23-19)21(27)28-2)17-7-5-11-25(14-17)13-16-6-3-4-8-18(16)22/h3-4,6,8-10,12,17H,5,7,11,13-14H2,1-2H3
• InChIKey: DKQGIKZIXMFYGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)carbamoyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)carbamoyl)pyridine-3-carboxylate
• Synonyms: methyl 6-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]carbonyl}nicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1149846
• LogD (pH = 7.4): 2.590783
• Log P: 2.7942772
• Molar Refractivity: 104.4855 cm^3
• Polarizability: 39.657024 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.64
• LOG S: -3.04
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5