N-tert-butyl-4-{3-[(pyridin-3-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide

• ChemBase ID: 842243
• Molecular Formular: C22H35N5O2
• Molecular Mass: 401.5456
• Monoisotopic Mass: 401.27907539
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)NC(C)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)NC(C)(C)C)NCc1cccnc1
• InChI: InChI=1S/C22H35N5O2/c1-22(2,3)25-21(29)26-12-8-19(9-13-26)27-11-5-7-18(16-27)20(28)24-15-17-6-4-10-23-14-17/h4,6,10,14,18-19H,5,7-9,11-13,15-16H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: JWFJGXUKMHJPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-4-{3-[(pyridin-3-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• IUPAC Traditional name: N-tert-butyl-4-{3-[(pyridin-3-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• Synonyms: N~1~'-(tert-butyl)-N~3~-(3-pyridinylmethyl)-1,4'-bipiperidine-1',3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9030218
• LogD (pH = 7.4): -1.5334725
• Log P: 0.5405124
• Molar Refractivity: 114.4919 cm^3
• Polarizability: 44.35698 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -4.14
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5