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

• ChemBase ID: 718972
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(C2CN(C(=O)NCc3occc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C19H29N5O2/c1-22(2)9-5-11-23-12-8-20-18(23)16-6-3-10-24(15-16)19(25)21-14-17-7-4-13-26-17/h4,7-8,12-13,16H,3,5-6,9-11,14-15H2,1-2H3,(H,21,25)
• InChIKey: BYCUUQIAKTXRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.558627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2588706
• LogD (pH = 7.4): -1.445449
• Log P: 0.82439876
• Molar Refractivity: 101.6551 cm^3
• Polarizability: 38.76713 Å^3
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -2.65
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 7