4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-[(3-methoxyphenyl)methyl]morpholine

• ChemBase ID: 823719
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(OC)ccc2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C22H26N2O4/c1-26-17-7-3-5-15(11-17)12-18-14-24(9-10-28-18)22(25)19-13-16-6-4-8-20(16)23-21(19)27-2/h3,5,7,11,13,18H,4,6,8-10,12,14H2,1-2H3
• InChIKey: HJRVWSCWZMWCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-[(3-methoxyphenyl)methyl]morpholine
• IUPAC Traditional name: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-[(3-methoxyphenyl)methyl]morpholine
• Synonyms: 2-methoxy-3-{[2-(3-methoxybenzyl)-4-morpholinyl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0681527
• LogD (pH = 7.4): 3.0686765
• Log P: 3.0686831
• Molar Refractivity: 106.5825 cm^3
• Polarizability: 40.7209 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.85
• LOG S: -4.42
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5