N-benzyl-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide

• ChemBase ID: 580237
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(C(=O)NCc2ccccc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)NCc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C21H28N4O/c1-2-24(16-19-10-12-22-13-11-19)20-9-6-14-25(17-20)21(26)23-15-18-7-4-3-5-8-18/h3-5,7-8,10-13,20H,2,6,9,14-17H2,1H3,(H,23,26)
• InChIKey: REJARPBNRNYOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide
• IUPAC Traditional name: N-benzyl-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide
• Synonyms: N-benzyl-3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50672096
• LogD (pH = 7.4): 1.2432506
• Log P: 2.3794851
• Molar Refractivity: 104.8799 cm^3
• Polarizability: 40.585358 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: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -3.72
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5