4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(3-fluorophenyl)piperidine-1-carboxamide

• ChemBase ID: 472820
• Molecular Formular: C19H26FN5O
• Molecular Mass: 359.4410432
• Monoisotopic Mass: 359.2121387
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCN(C)C)CC1)Nc1cc(F)ccc1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)Nc1cccc(c1)F)C
• InChI: InChI=1S/C19H26FN5O/c1-23(2)12-13-24-11-8-21-18(24)15-6-9-25(10-7-15)19(26)22-17-5-3-4-16(20)14-17/h3-5,8,11,14-15H,6-7,9-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: AEXMQMKMYRYQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(3-fluorophenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}-N-(3-fluorophenyl)piperidine-1-carboxamide
• Synonyms: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(3-fluorophenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.875911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5120531
• LogD (pH = 7.4): 0.4528801
• Log P: 1.9840822
• Molar Refractivity: 101.715 cm^3
• Polarizability: 37.869778 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: 1.6
• LOG S: -3.19
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5