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

• ChemBase ID: 648709
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: N1(CC(C(=O)NCc2ncc[nH]2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1ncc[nH]1
• InChI: InChI=1S/C21H30N6O/c28-21(25-14-20-23-9-10-24-20)18-2-1-11-27(16-18)19-5-12-26(13-6-19)15-17-3-7-22-8-4-17/h3-4,7-10,18-19H,1-2,5-6,11-16H2,(H,23,24)(H,25,28)
• InChIKey: GKPRXYWJEMQULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.578008
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.173898
• LogD (pH = 7.4): -2.7204034
• Log P: 0.048697386
• Molar Refractivity: 109.7361 cm^3
• Polarizability: 42.57719 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.32
• LOG S: -1.73
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 6