N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 349318
• Molecular Formular: C22H30FN5O
• Molecular Mass: 399.5049032
• Monoisotopic Mass: 399.24343883
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H30FN5O/c1-27(22(29)21-20-19(6-10-24-21)25-15-26-20)14-16-7-11-28(12-8-16)13-9-17-4-2-3-5-18(17)23/h2-5,15-16,21,24H,6-14H2,1H3,(H,25,26)
• InChIKey: VJLIHHKLXGTCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888818
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6775517
• LogD (pH = 7.4): 0.2279707
• Log P: 1.5037553
• Molar Refractivity: 112.4849 cm^3
• Polarizability: 42.98121 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.72
• LOG S: -2.73
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 6