3-(1H-indol-3-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase ID: 673240
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)CCc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H27N5O/c1-26-11-8-19-21(25-15-24-19)22(26)9-12-27(13-10-22)20(28)7-6-16-14-23-18-5-3-2-4-17(16)18/h2-5,14-15,23H,6-13H2,1H3,(H,24,25)
• InChIKey: RHLPFEGAVFXAOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC Traditional name: 3-(1H-indol-3-yl)-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• Synonyms: 1'-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28885475
• LogD (pH = 7.4): 1.1171665
• Log P: 1.4683506
• Molar Refractivity: 110.5023 cm^3
• Polarizability: 43.40366 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.05
• LOG S: -3.7
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3