1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 773771
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: c1(C(=O)N2CC(C(=O)c3sccc3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C20H22N2O3S/c1-25-19-15(11-13-5-2-7-16(13)21-19)20(24)22-9-3-6-14(12-22)18(23)17-8-4-10-26-17/h4,8,10-11,14H,2-3,5-7,9,12H2,1H3
• InChIKey: WMVBBOKYXKENSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(thiophene-2-carbonyl)piperidine
• Synonyms: {1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]piperidin-3-yl}(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.248121
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.26756
• LogD (pH = 7.4): 3.2680855
• Log P: 3.2680922
• Molar Refractivity: 100.9419 cm^3
• Polarizability: 38.097233 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -4.34
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4