1-[2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-3,3-dimethylurea

• ChemBase ID: 455955
• Molecular Formular: C18H32N6O2
• Molecular Mass: 364.48568
• Monoisotopic Mass: 364.25867429
• SMILES: c1(C2CN(C(=O)CNC(=O)N(C)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)CNC(=O)N(C)C)C
• InChI: InChI=1S/C18H32N6O2/c1-21(2)9-6-11-23-12-8-19-17(23)15-7-5-10-24(14-15)16(25)13-20-18(26)22(3)4/h8,12,15H,5-7,9-11,13-14H2,1-4H3,(H,20,26)
• InChIKey: RILDKTPSCPMFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[2-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-3,3-dimethylurea
• Synonyms: N'-[2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-N,N-dimethylurea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.855765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.9252067
• LogD (pH = 7.4): -3.1117773
• Log P: -0.8419282
• Molar Refractivity: 102.3518 cm^3
• Polarizability: 39.055573 Å^3
• Polar Surface Area: 73.71 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: 0.01
• LOG S: -3.18
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 7