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

• ChemBase ID: 585157
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: N1(C2CCN(CC2)CC(C)C)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: CC(CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C21H34N4O/c1-17(2)16-24-10-7-20(8-11-24)25-12-5-19(6-13-25)21(26)23-15-18-4-3-9-22-14-18/h3-4,9,14,17,19-20H,5-8,10-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: XWEHMIDAJHURHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.282223
• LogD (pH = 7.4): -1.7543114
• Log P: 1.4579235
• Molar Refractivity: 106.7399 cm^3
• Polarizability: 41.703228 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: 0.94
• LOG S: -2.24
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5