1-[1'-(3-chloropyridin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase ID: 463765
• Molecular Formular: C18H22ClN5O
• Molecular Mass: 359.85318
• Monoisotopic Mass: 359.15128803
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1ncccc1Cl)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1ncccc1Cl)nc[nH]2
• InChI: InChI=1S/C18H22ClN5O/c1-2-15(25)24-9-5-14-16(22-12-21-14)18(24)6-10-23(11-7-18)17-13(19)4-3-8-20-17/h3-4,8,12H,2,5-7,9-11H2,1H3,(H,21,22)
• InChIKey: ZXKVALXLQDXLBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(3-chloropyridin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC Traditional name: 1-[1'-(3-chloropyridin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 1'-(3-chloropyridin-2-yl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1434087
• LogD (pH = 7.4): 1.6501821
• Log P: 1.663166
• Molar Refractivity: 98.1797 cm^3
• Polarizability: 37.054134 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.73
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2