1'-[(5-cyclopentylthiophen-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 855812
• Molecular Formular: C21H30N4S
• Molecular Mass: 370.5547
• Monoisotopic Mass: 370.21911798
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1sc(cc1)C1CCCC1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1ccc(s1)C1CCCC1)nc[nH]2
• InChI: InChI=1S/C21H30N4S/c1-24-11-8-18-20(23-15-22-18)21(24)9-12-25(13-10-21)14-17-6-7-19(26-17)16-4-2-3-5-16/h6-7,15-16H,2-5,8-14H2,1H3,(H,22,23)
• InChIKey: PMXXUZCLHVGMSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(5-cyclopentylthiophen-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-[(5-cyclopentylthiophen-2-yl)methyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(5-cyclopentyl-2-thienyl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9556875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.72924525
• LogD (pH = 7.4): 1.5541484
• Log P: 3.3040004
• Molar Refractivity: 108.7759 cm^3
• Polarizability: 41.872738 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -3.54
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3