1-[1'-(pyridin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase ID: 329887
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(CC2)Cc1ncccc1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccccn1)nc[nH]2
• InChI: InChI=1S/C19H25N5O/c1-2-17(25)24-10-6-16-18(22-14-21-16)19(24)7-11-23(12-8-19)13-15-5-3-4-9-20-15/h3-5,9,14H,2,6-8,10-13H2,1H3,(H,21,22)
• InChIKey: WCPGGMXLWPOJDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(pyridin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC Traditional name: 1-[1'-(pyridin-2-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 5-propionyl-1'-(pyridin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4538041
• LogD (pH = 7.4): 0.18947297
• Log P: 0.37948865
• Molar Refractivity: 96.6533 cm^3
• Polarizability: 37.364723 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.05
• LOG S: -1.73
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3