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

• ChemBase ID: 820294
• Molecular Formular: C23H25FN2O2
• Molecular Mass: 380.4552032
• Monoisotopic Mass: 380.19000627
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cn(c2c1cccc2)C)F
• InChI: InChI=1S/C23H25FN2O2/c1-25-13-17(19-7-3-4-8-21(19)25)15-26-11-5-6-16(14-26)23(27)20-12-18(24)9-10-22(20)28-2/h3-4,7-10,12-13,16H,5-6,11,14-15H2,1-2H3
• InChIKey: URHPYQXCXXUSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.763476
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4262146
• LogD (pH = 7.4): 3.192695
• Log P: 4.2053685
• Molar Refractivity: 109.3085 cm^3
• Polarizability: 42.795094 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.99
• LOG S: -4.51
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4