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

• ChemBase ID: 838954
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC(C)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NC(C)(C)C
• InChI: InChI=1S/C21H34N4O/c1-21(2,3)23-20(26)18-5-4-12-25(16-18)19-8-13-24(14-9-19)15-17-6-10-22-11-7-17/h6-7,10-11,18-19H,4-5,8-9,12-16H2,1-3H3,(H,23,26)
• InChIKey: WISCZMXBDBZBKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.938575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2529767
• LogD (pH = 7.4): -1.1860796
• Log P: 1.4234875
• Molar Refractivity: 106.6473 cm^3
• Polarizability: 41.703 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -2.47
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5