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

• ChemBase ID: 631318
• Molecular Formular: C19H27FN2O
• Molecular Mass: 318.4288832
• Monoisotopic Mass: 318.21074171
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C19H27FN2O/c1-21-18(12-16-11-17(20)7-8-19(16)21)14-22-9-3-5-15(13-22)6-4-10-23-2/h7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3
• InChIKey: DBIYYNAMCIPKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3906041
• LogD (pH = 7.4): 1.9653093
• Log P: 3.6107078
• Molar Refractivity: 93.1733 cm^3
• Polarizability: 36.852238 Å^3
• Polar Surface Area: 17.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.4
• LOG S: -3.42
• Polar Surface Area: 17.4 Å^2
• Rotatable Bonds: 6