1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 737593
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)c2c(nc3c(c2)CCC3)OC)CC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C21H23N5O2/c1-28-20-16(13-15-5-4-6-17(15)22-20)21(27)25-11-8-14(9-12-25)19-24-23-18-7-2-3-10-26(18)19/h2-3,7,10,13-14H,4-6,8-9,11-12H2,1H3
• InChIKey: QMGXRSYNCGALNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-{1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4-piperidinyl}[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5898495
• LogD (pH = 7.4): 1.5905633
• Log P: 1.5905725
• Molar Refractivity: 108.3385 cm^3
• Polarizability: 39.59571 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.56
• LOG S: -4.14
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 3