1-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 618365
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c1-2-23-13-10-21-19(23)15-6-5-11-24(14-15)18(26)9-12-25-17-8-4-3-7-16(17)22-20(25)27/h3-4,7-8,10,13,15H,2,5-6,9,11-12,14H2,1H3,(H,22,27)
• InChIKey: HKIDFOKPCSBONW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{3-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8876817
• LogD (pH = 7.4): 1.5274498
• Log P: 1.5565027
• Molar Refractivity: 104.1933 cm^3
• Polarizability: 38.994476 Å^3
• Polar Surface Area: 70.47 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: 1.4
• LOG S: -3.08
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 5