N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 405960
• Molecular Formular: C23H25N5O3
• Molecular Mass: 419.4763
• Monoisotopic Mass: 419.19573969
• SMILES: C(=O)(N1CCC(Oc2c(C(=O)NCc3n(ccn3)C)cccc2)CC1)c1cnccc1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)C(=O)c1cccnc1)NCc1nccn1C
• InChI: InChI=1S/C23H25N5O3/c1-27-14-11-25-21(27)16-26-22(29)19-6-2-3-7-20(19)31-18-8-12-28(13-9-18)23(30)17-5-4-10-24-15-17/h2-7,10-11,14-15,18H,8-9,12-13,16H2,1H3,(H,26,29)
• InChIKey: NYFLCPVENFYVSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(1-methylimidazol-2-yl)methyl]-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-{[1-(3-pyridinylcarbonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.18
• LOG S: -5.26
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 0.12613842
• LogD (pH = 7.4): 0.6649776
• Log P: 0.682939
• Molar Refractivity: 116.5233 cm^3
• Polarizability: 43.877026 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.043265
• H Acceptors: 5
• H Donor: 1