N-benzyl-3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxamide

• ChemBase ID: 738948
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(C2CN(C(=O)NCc3ccccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C20H29N5O/c1-23(2)13-14-24-12-10-21-19(24)18-9-6-11-25(16-18)20(26)22-15-17-7-4-3-5-8-17/h3-5,7-8,10,12,18H,6,9,11,13-16H2,1-2H3,(H,22,26)
• InChIKey: XEYAHABWVKPLMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxamide
• IUPAC Traditional name: N-benzyl-3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carboxamide
• Synonyms: N-benzyl-3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.007686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7805837
• LogD (pH = 7.4): 0.17488429
• Log P: 1.7041924
• Molar Refractivity: 104.3988 cm^3
• Polarizability: 40.05144 Å^3
• Polar Surface Area: 53.4 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: 1.59
• LOG S: -3.15
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6