2-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-1H-indole

• ChemBase ID: 502210
• Molecular Formular: C21H21FN2O
• Molecular Mass: 336.4026432
• Monoisotopic Mass: 336.16379152
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)[nH]c2c(c1C)cccc2
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C21H21FN2O/c1-14-17-6-2-3-7-18(17)23-20(14)21(25)24-13-5-4-8-19(24)15-9-11-16(22)12-10-15/h2-3,6-7,9-12,19,23H,4-5,8,13H2,1H3
• InChIKey: WGMAEAVHIGQSQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-1H-indole
• IUPAC Traditional name: 2-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-1H-indole
• Synonyms: 2-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-3-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• Polarizability: 37.8586 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.505538
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.580731
• LogD (pH = 7.4): 4.580731
• Log P: 4.580731
• Molar Refractivity: 97.5762 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• H Acceptors: 1
• H Donor: 1
• Log P: 3.07
• LOG S: -4.28