1-[1-(1-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 850532
• Molecular Formular: C22H30N6O2
• Molecular Mass: 410.5126
• Monoisotopic Mass: 410.24302423
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)n(ccn1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1nccn1C)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O2/c1-26-14-10-24-20(26)22(30)27-12-7-19(8-13-27)28-11-4-5-17(16-28)21(29)25-15-18-6-2-3-9-23-18/h2-3,6,9-10,14,17,19H,4-5,7-8,11-13,15-16H2,1H3,(H,25,29)
• InChIKey: QNVCIIUJSWWRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(1-methylimidazole-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-[(1-methyl-1H-imidazol-2-yl)carbonyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3708057
• LogD (pH = 7.4): -2.0318048
• Log P: 0.014819437
• Molar Refractivity: 114.5899 cm^3
• Polarizability: 43.83121 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.63
• LOG S: -1.67
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5