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

• ChemBase ID: 423416
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)C1Sc3c(C1)cccc3)CC2
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H24N4OS/c1-23-9-6-15-18(22-13-21-15)20(23)7-10-24(11-8-20)19(25)17-12-14-4-2-3-5-16(14)26-17/h2-5,13,17H,6-12H2,1H3,(H,21,22)
• InChIKey: IIYOFTLTNONVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42322186
• LogD (pH = 7.4): 0.9827991
• Log P: 1.3339831
• Molar Refractivity: 105.5532 cm^3
• Polarizability: 40.504055 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -3.64
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 1