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

• ChemBase ID: 535202
• Molecular Formular: C20H28FN5O
• Molecular Mass: 373.4676232
• Monoisotopic Mass: 373.22778876
• SMILES: c1(C2CN(C(=O)Nc3cc(F)ccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)Nc1cccc(c1)F)C
• InChI: InChI=1S/C20H28FN5O/c1-24(2)10-5-12-25-13-9-22-19(25)16-6-4-11-26(15-16)20(27)23-18-8-3-7-17(21)14-18/h3,7-9,13-14,16H,4-6,10-12,15H2,1-2H3,(H,23,27)
• InChIKey: YSMHYTQPVHNWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8725815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8833193
• LogD (pH = 7.4): -0.06989517
• Log P: 2.1999495
• Molar Refractivity: 106.4264 cm^3
• Polarizability: 39.706646 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: 1.86
• LOG S: -3.51
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6