2-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-3,5,7-trimethyl-1H-indole

• ChemBase ID: 864466
• Molecular Formular: C23H25FN2O2
• Molecular Mass: 380.4552032
• Monoisotopic Mass: 380.19000627
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C23H25FN2O2/c1-14-12-15(2)21-18(13-14)16(3)22(25-21)23(27)26-10-8-17(9-11-26)28-20-7-5-4-6-19(20)24/h4-7,12-13,17,25H,8-11H2,1-3H3
• InChIKey: WJUAKYAYYWFYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-3,5,7-trimethyl-1H-indole
• IUPAC Traditional name: 2-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-3,5,7-trimethyl-1H-indole
• Synonyms: 2-{[4-(2-fluorophenoxy)-1-piperidinyl]carbonyl}-3,5,7-trimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6251783
• LogD (pH = 7.4): 4.625179
• Log P: 4.625179
• Molar Refractivity: 109.218 cm^3
• Polarizability: 42.05992 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.56
• LOG S: -5.01
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3