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

• ChemBase ID: 608894
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: N1(CC(C(=O)NCCc2ncc[nH]2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCc1ncc[nH]1
• InChI: InChI=1S/C22H32N6O/c29-22(26-10-5-21-24-11-12-25-21)19-2-1-13-28(17-19)20-6-14-27(15-7-20)16-18-3-8-23-9-4-18/h3-4,8-9,11-12,19-20H,1-2,5-7,10,13-17H2,(H,24,25)(H,26,29)
• InChIKey: OSVTVROJLIXHJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.947182
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.176389
• LogD (pH = 7.4): -2.5096037
• Log P: 0.28571013
• Molar Refractivity: 114.4355 cm^3
• Polarizability: 44.42017 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.15
• LOG S: -1.97
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 7