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

• ChemBase ID: 731700
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: N1(CC(C(=O)NCC(C)C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: CC(CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C21H34N4O/c1-17(2)14-23-21(26)19-4-3-11-25(16-19)20-7-12-24(13-8-20)15-18-5-9-22-10-6-18/h5-6,9-10,17,19-20H,3-4,7-8,11-16H2,1-2H3,(H,23,26)
• InChIKey: NBGXYNRBEVZGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.128525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0581286
• LogD (pH = 7.4): -1.1312163
• Log P: 1.613831
• Molar Refractivity: 106.5859 cm^3
• Polarizability: 41.703 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -2.08
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5