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

• ChemBase ID: 324710
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(C(=O)N2CC(C(=O)c3ncccc3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H23N3O3/c1-27-20-16(12-14-6-4-9-17(14)23-20)21(26)24-11-5-7-15(13-24)19(25)18-8-2-3-10-22-18/h2-3,8,10,12,15H,4-7,9,11,13H2,1H3
• InChIKey: JXJQFUUIKXELOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.278881
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5222576
• LogD (pH = 7.4): 2.5233743
• Log P: 2.5233886
• Molar Refractivity: 101.5231 cm^3
• Polarizability: 38.51746 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.48
• LOG S: -3.98
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 4