N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-(morpholin-4-yl)benzamide

• ChemBase ID: 720264
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(c(N2CCOCC2)cccc1)C(=O)NCc1cc2c(nc1)CCC2
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C20H23N3O2/c24-20(22-14-15-12-16-4-3-6-18(16)21-13-15)17-5-1-2-7-19(17)23-8-10-25-11-9-23/h1-2,5,7,12-13H,3-4,6,8-11,14H2,(H,22,24)
• InChIKey: UQXNNJXRONNLJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-(morpholin-4-yl)benzamide
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-(morpholin-4-yl)benzamide
• Synonyms: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-2-morpholin-4-ylbenzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 36.803883 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.236441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9440053
• LogD (pH = 7.4): 2.3174758
• Log P: 2.3255079
• Molar Refractivity: 98.4493 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -2.38