6-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-1-methyl-1H-indole

• ChemBase ID: 680318
• Molecular Formular: C22H23FN2O2
• Molecular Mass: 366.4286232
• Monoisotopic Mass: 366.17435621
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C22H23FN2O2/c1-24-11-9-17-7-8-18(12-21(17)24)22(26)25-10-3-4-16(14-25)15-27-20-6-2-5-19(23)13-20/h2,5-9,11-13,16H,3-4,10,14-15H2,1H3
• InChIKey: MDDHLELHXDCKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-1-methyl-1H-indole
• IUPAC Traditional name: 6-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-1-methylindole
• Synonyms: 6-({3-[(3-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-1-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8907468
• LogD (pH = 7.4): 3.8907468
• Log P: 3.8907468
• Molar Refractivity: 103.8328 cm^3
• Polarizability: 40.365448 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.39
• LOG S: -4.77
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4