1-(3-oxo-3-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 513385
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1CCC(c2n(ccn2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C(C)C)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H27N5O2/c1-15(2)25-14-10-22-20(25)16-7-11-24(12-8-16)19(27)9-13-26-18-6-4-3-5-17(18)23-21(26)28/h3-6,10,14-16H,7-9,11-13H2,1-2H3,(H,23,28)
• InChIKey: SDNRVGUYLFTONU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-oxo-3-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{3-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{3-[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-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): 1.1482383
• LogD (pH = 7.4): 1.7881037
• Log P: 1.8171703
• Molar Refractivity: 108.7661 cm^3
• Polarizability: 40.832256 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: 1.7
• LOG S: -3.43
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 5