N-(2-chlorophenyl)-4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxamide

• ChemBase ID: 700978
• Molecular Formular: C19H26ClN5O
• Molecular Mass: 375.89564
• Monoisotopic Mass: 375.18258816
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCN(C)C)CC1)Nc1c(Cl)cccc1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)Nc1ccccc1Cl)C
• InChI: InChI=1S/C19H26ClN5O/c1-23(2)13-14-24-12-9-21-18(24)15-7-10-25(11-8-15)19(26)22-17-6-4-3-5-16(17)20/h3-6,9,12,15H,7-8,10-11,13-14H2,1-2H3,(H,22,26)
• InChIKey: CSWPKMRUILMCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-chlorophenyl)-4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carboxamide
• Synonyms: N-(2-chlorophenyl)-4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.070002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.050708
• LogD (pH = 7.4): 0.9142204
• Log P: 2.445425
• Molar Refractivity: 106.3034 cm^3
• Polarizability: 40.08503 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -3.4
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5