N-benzyl-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide

• ChemBase ID: 661823
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(C(=O)NCc2ccccc2)CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)NCc1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C21H28N4O/c1-24(15-12-19-10-5-6-13-22-19)20-11-7-14-25(17-20)21(26)23-16-18-8-3-2-4-9-18/h2-6,8-10,13,20H,7,11-12,14-17H2,1H3,(H,23,26)
• InChIKey: ISEVYGFHNCMYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide
• IUPAC Traditional name: N-benzyl-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide
• Synonyms: N-benzyl-3-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.139939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5594621
• LogD (pH = 7.4): 1.1944594
• Log P: 2.3411617
• Molar Refractivity: 104.3085 cm^3
• Polarizability: 40.511036 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: 2.91
• LOG S: -4.26
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6