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

• ChemBase ID: 866049
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1sc3c(c1)cccc3)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)Cc1cc3c(s1)cccc3)nc[nH]2
• InChI: InChI=1S/C21H24N4OS/c1-15(26)25-9-6-18-20(23-14-22-18)21(25)7-10-24(11-8-21)13-17-12-16-4-2-3-5-19(16)27-17/h2-5,12,14H,6-11,13H2,1H3,(H,22,23)
• InChIKey: SGZRJCLINOZROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(1-benzothiophen-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[1'-(1-benzothiophen-2-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• Synonyms: 5-acetyl-1'-(1-benzothien-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.498045
• LogD (pH = 7.4): 0.40495026
• Log P: 1.8236176
• Molar Refractivity: 107.8297 cm^3
• Polarizability: 42.58966 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -4.68
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2