1-(2,3-dihydro-1H-indol-1-yl)-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 661587
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(n(ccn1)C(C)C)C1CN(CC(=O)N2c3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCc2c1cccc2)CN1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H28N4O/c1-16(2)24-13-10-22-21(24)18-7-5-11-23(14-18)15-20(26)25-12-9-17-6-3-4-8-19(17)25/h3-4,6,8,10,13,16,18H,5,7,9,11-12,14-15H2,1-2H3
• InChIKey: SMZVCFZRSXYFGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indol-1-yl)-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-(2,3-dihydroindol-1-yl)-2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-{[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]acetyl}indoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.544024
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.012289026
• LogD (pH = 7.4): 2.083942
• Log P: 2.4336727
• Molar Refractivity: 103.8773 cm^3
• Polarizability: 39.940327 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -4.55
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4