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

• ChemBase ID: 700644
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: N1(C2CCN(Cc3ncc[nH]3)CC2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ncc[nH]1)NCc1ccccn1
• InChI: InChI=1S/C21H30N6O/c28-21(25-15-18-3-1-2-8-22-18)17-4-13-27(14-5-17)19-6-11-26(12-7-19)16-20-23-9-10-24-20/h1-3,8-10,17,19H,4-7,11-16H2,(H,23,24)(H,25,28)
• InChIKey: DTRCLEYOLLNHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0914884
• LogD (pH = 7.4): -2.4735444
• Log P: -0.025738183
• Molar Refractivity: 109.3679 cm^3
• Polarizability: 42.57828 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: -0.01
• LOG S: -1.99
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 6