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

• ChemBase ID: 723410
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2ncccn2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ncccn1)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O/c29-22(26-15-19-6-1-2-9-23-19)18-5-3-12-28(16-18)20-7-13-27(14-8-20)17-21-24-10-4-11-25-21/h1-2,4,6,9-11,18,20H,3,5,7-8,12-17H2,(H,26,29)
• InChIKey: DBRISRJMQRAXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.260055
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8663137
• LogD (pH = 7.4): -1.7729492
• Log P: 0.77804875
• Molar Refractivity: 113.1071 cm^3
• Polarizability: 43.974747 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.36
• LOG S: -1.08
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6