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

• ChemBase ID: 515456
• Molecular Formular: C20H30N4S
• Molecular Mass: 358.544
• Monoisotopic Mass: 358.21911798
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1ccc(s1)C)nc[nH]2)C
• InChI: InChI=1S/C20H30N4S/c1-15(2)12-24-9-6-18-19(22-14-21-18)20(24)7-10-23(11-8-20)13-17-5-4-16(3)25-17/h4-5,14-15H,6-13H2,1-3H3,(H,21,22)
• InChIKey: OCVQBGNSXLAEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5169481
• LogD (pH = 7.4): 1.5857751
• Log P: 3.3913043
• Molar Refractivity: 106.1247 cm^3
• Polarizability: 40.760876 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -3.38
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4