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

• ChemBase ID: 840601
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(Cc2ncccn2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ncccn1)NCc1cccnc1
• InChI: InChI=1S/C22H30N6O/c29-22(26-15-18-4-1-8-23-14-18)19-5-2-11-28(16-19)20-6-12-27(13-7-20)17-21-24-9-3-10-25-21/h1,3-4,8-10,14,19-20H,2,5-7,11-13,15-17H2,(H,26,29)
• InChIKey: VDQCDIYSBAOXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.378134
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0807047
• LogD (pH = 7.4): -1.9544108
• Log P: 0.61893827
• Molar Refractivity: 113.6293 cm^3
• Polarizability: 43.973896 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