1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 469088
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: n1c(N2CC(C(=O)c3sccc3)CCC2)ccc2c1[nH]cc2
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C17H17N3OS/c21-16(14-4-2-10-22-14)13-3-1-9-20(11-13)15-6-5-12-7-8-18-17(12)19-15/h2,4-8,10,13H,1,3,9,11H2,(H,18,19)
• InChIKey: XLUCHHJJDOLPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-3-(thiophene-2-carbonyl)piperidine
• Synonyms: [1-(1H-pyrrolo[2,3-b]pyridin-6-yl)piperidin-3-yl](2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.952525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3732138
• LogD (pH = 7.4): 3.8102174
• Log P: 3.8204374
• Molar Refractivity: 88.6172 cm^3
• Polarizability: 33.74059 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.31
• LOG S: -3.44
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3