1-(4-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 574123
• Molecular Formular: C21H30N4OS
• Molecular Mass: 386.5541
• Monoisotopic Mass: 386.2140326
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1csc(c1)C(=O)C)nc[nH]2
• InChI: InChI=1S/C21H30N4OS/c1-3-4-8-25-9-5-18-20(23-15-22-18)21(25)6-10-24(11-7-21)13-17-12-19(16(2)26)27-14-17/h12,14-15H,3-11,13H2,1-2H3,(H,22,23)
• InChIKey: PNCKPLQQWOXZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}thiophen-2-yl)ethanone
• Synonyms: 1-{4-[(5-butyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]-2-thienyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.950669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54232305
• LogD (pH = 7.4): 1.5006864
• Log P: 2.3826869
• Molar Refractivity: 111.6006 cm^3
• Polarizability: 42.747555 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -2.79
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6