5-fluoro-1-methyl-2-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-indole

• ChemBase ID: 386986
• Molecular Formular: C21H24FN3O
• Molecular Mass: 353.4331632
• Monoisotopic Mass: 353.19034062
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H24FN3O/c1-24-19(12-16-11-17(22)7-8-21(16)24)13-25-10-4-6-20(14-25)26-15-18-5-2-3-9-23-18/h2-3,5,7-9,11-12,20H,4,6,10,13-15H2,1H3
• InChIKey: KFWUVHXNCNFEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-methyl-2-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 5-fluoro-1-methyl-2-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}indole
• Synonyms: 5-fluoro-1-methyl-2-{[3-(2-pyridinylmethoxy)-1-piperidinyl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7246225
• LogD (pH = 7.4): 2.5021372
• Log P: 3.3066454
• Molar Refractivity: 100.866 cm^3
• Polarizability: 40.016594 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.94
• LOG S: -1.98
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5