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

• ChemBase ID: 569453
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(c2c(C(=O)N)cccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)c1ncccc1C(=O)N
• InChI: InChI=1S/C16H20N6O2/c17-13(23)10-22-8-6-20-15(22)11-3-2-7-21(9-11)16-12(14(18)24)4-1-5-19-16/h1,4-6,8,11H,2-3,7,9-10H2,(H2,17,23)(H2,18,24)
• InChIKey: NXJNBVDDQOKRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.735924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.422537
• LogD (pH = 7.4): -0.46631333
• Log P: -0.36636382
• Molar Refractivity: 89.5628 cm^3
• Polarizability: 33.15865 Å^3
• Polar Surface Area: 120.13 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: -1.32
• LOG S: -1.78
• Polar Surface Area: 120.13 Å^2