N-methyl-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase ID: 516888
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n1(c(ncc1)C1CCN(c2c(C(=O)NC)cccn2)CC1)Cc1cnccc1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H24N6O/c1-22-21(28)18-5-3-9-24-20(18)26-11-6-17(7-12-26)19-25-10-13-27(19)15-16-4-2-8-23-14-16/h2-5,8-10,13-14,17H,6-7,11-12,15H2,1H3,(H,22,28)
• InChIKey: NOIJWQHRWLULBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-2-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide
• Synonyms: N-methyl-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111791
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27632344
• LogD (pH = 7.4): 1.4041504
• Log P: 1.5371648
• Molar Refractivity: 109.1624 cm^3
• Polarizability: 40.513992 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -2.25
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5