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

• ChemBase ID: 678300
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccccn1)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H25N5O/c26-19(15-4-5-15)25-10-6-17-18(23-14-22-17)20(25)7-11-24(12-8-20)13-16-3-1-2-9-21-16/h1-3,9,14-15H,4-8,10-13H2,(H,22,23)
• InChIKey: IRROPUQCHGMYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3745427
• LogD (pH = 7.4): 0.2687335
• Log P: 0.45874903
• Molar Refractivity: 99.4256 cm^3
• Polarizability: 38.47826 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: -0.12
• LOG S: -1.67
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3