1'-(isoquinolin-1-yl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 469143
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(c1c3c(ccn1)cccc3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)c1nccc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C22H27N5/c1-2-12-27-13-8-19-20(25-16-24-19)22(27)9-14-26(15-10-22)21-18-6-4-3-5-17(18)7-11-23-21/h3-7,11,16H,2,8-10,12-15H2,1H3,(H,24,25)
• InChIKey: ZCPDZTYORJHOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(isoquinolin-1-yl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(isoquinolin-1-yl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-isoquinolin-1-yl-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.955418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33711833
• LogD (pH = 7.4): 2.0727065
• Log P: 3.0004983
• Molar Refractivity: 110.1996 cm^3
• Polarizability: 42.929577 Å^3
• Polar Surface Area: 48.05 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -3.6
• Polar Surface Area: 48.05 Å^2