1'-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 755651
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)C1Sc3c(C1)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)C1Cc3c(S1)cccc3)nc[nH]2
• InChI: InChI=1S/C21H26N4OS/c1-2-25-10-7-16-19(23-14-22-16)21(25)8-11-24(12-9-21)20(26)18-13-15-5-3-4-6-17(15)27-18/h3-6,14,18H,2,7-13H2,1H3,(H,22,23)
• InChIKey: YKNIUYGMXSNTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(2,3-dihydro-1-benzothien-2-ylcarbonyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29890642
• LogD (pH = 7.4): 1.1902546
• Log P: 1.690791
• Molar Refractivity: 110.3018 cm^3
• Polarizability: 42.345936 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: 2.58
• LOG S: -4.19
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2