5-propyl-1'-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 479776
• Molecular Formular: C21H28N6S
• Molecular Mass: 396.55222
• Monoisotopic Mass: 396.20961593
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1sc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1ccc(s1)c1n[nH]cc1)nc[nH]2
• InChI: InChI=1S/C21H28N6S/c1-2-10-27-11-6-18-20(23-15-22-18)21(27)7-12-26(13-8-21)14-16-3-4-19(28-16)17-5-9-24-25-17/h3-5,9,15H,2,6-8,10-14H2,1H3,(H,22,23)(H,24,25)
• InChIKey: WEDAHBQAXLCPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-1'-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-propyl-1'-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-propyl-1'-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.939469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1287353
• LogD (pH = 7.4): 1.0875216
• Log P: 2.7144365
• Molar Refractivity: 114.8325 cm^3
• Polarizability: 44.937275 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -3.1
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5