2-{4-[1-(carbamoylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase ID: 735363
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: n1(c(ncc1)C1CCN(c2c(C(=O)N)cccn2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C16H20N6O2/c17-13(23)10-22-9-6-20-15(22)11-3-7-21(8-4-11)16-12(14(18)24)2-1-5-19-16/h1-2,5-6,9,11H,3-4,7-8,10H2,(H2,17,23)(H2,18,24)
• InChIKey: IFQHYMUKEFLBLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(carbamoylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{4-[1-(carbamoylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide
• Synonyms: 2-{4-[1-(2-amino-2-oxoethyl)-1H-imidazol-2-yl]-1-piperidinyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.740213
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6103827
• LogD (pH = 7.4): -0.64502436
• Log P: -0.5222713
• Molar Refractivity: 89.7168 cm^3
• Polarizability: 33.159042 Å^3
• Polar Surface Area: 120.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.35
• LOG S: -1.75
• Polar Surface Area: 120.13 Å^2
• Rotatable Bonds: 5