1-{1'-[2-(dimethylamino)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase ID: 499585
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1c(N(C)C)cccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccccc1N(C)C)nc[nH]2
• InChI: InChI=1S/C22H29N5O2/c1-4-19(28)27-12-9-17-20(24-15-23-17)22(27)10-13-26(14-11-22)21(29)16-7-5-6-8-18(16)25(2)3/h5-8,15H,4,9-14H2,1-3H3,(H,23,24)
• InChIKey: SLRRFUAHEYCDFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[2-(dimethylamino)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC Traditional name: 1-{1'-[2-(dimethylamino)benzoyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• Synonyms: N,N-dimethyl-2-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52543837
• LogD (pH = 7.4): 0.9682301
• Log P: 0.98032874
• Molar Refractivity: 114.0901 cm^3
• Polarizability: 42.561943 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.6
• LOG S: -2.6
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 3