[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]urea

• ChemBase ID: 843693
• Molecular Formular: C15H26N6O2
• Molecular Mass: 322.40594
• Monoisotopic Mass: 322.2117241
• SMILES: c1(C2CN(C(=O)CNC(=O)N)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CNC(=O)N)C
• InChI: InChI=1S/C15H26N6O2/c1-19(2)8-9-20-7-5-17-14(20)12-4-3-6-21(11-12)13(22)10-18-15(16)23/h5,7,12H,3-4,6,8-11H2,1-2H3,(H3,16,18,23)
• InChIKey: NUOYEUUDMXZFDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]urea
• IUPAC Traditional name: 2-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-oxoethylurea
• Synonyms: N-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)-2-oxoethyl]urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.753777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.8340235
• LogD (pH = 7.4): -2.8785493
• Log P: -1.3492401
• Molar Refractivity: 87.693 cm^3
• Polarizability: 33.55049 Å^3
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.23
• LOG S: -1.81
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 6