3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]propanamide

• ChemBase ID: 323905
• Molecular Formular: C20H27FN4O2
• Molecular Mass: 374.4523832
• Monoisotopic Mass: 374.21180434
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(NC1(CCCC1)CN1CCOCC1)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H27FN4O2/c21-15-3-4-16-17(13-15)23-18(22-16)5-6-19(26)24-20(7-1-2-8-20)14-25-9-11-27-12-10-25/h3-4,13H,1-2,5-12,14H2,(H,22,23)(H,24,26)
• InChIKey: UTNQQCPYAPPKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]propanamide
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]propanamide
• Synonyms: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.900457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0010657031
• LogD (pH = 7.4): 1.6636425
• Log P: 1.8454815
• Molar Refractivity: 100.6342 cm^3
• Polarizability: 40.20875 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -3.32
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6