3-{1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase ID: 819274
• Molecular Formular: C19H27FN4O2
• Molecular Mass: 362.4416832
• Monoisotopic Mass: 362.21180434
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C19H27FN4O2/c1-26-11-8-21-19(25)5-2-14-6-9-24(10-7-14)13-18-22-16-4-3-15(20)12-17(16)23-18/h3-4,12,14H,2,5-11,13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: LRNLRVPZSMQWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC Traditional name: 3-{1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• Synonyms: 3-{1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-piperidinyl}-N-(2-methoxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46337935
• LogD (pH = 7.4): 1.156071
• Log P: 1.4928079
• Molar Refractivity: 98.375 cm^3
• Polarizability: 39.09374 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -3.1
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7