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

• ChemBase ID: 854735
• Molecular Formular: C21H21FN2O
• Molecular Mass: 336.4026432
• Monoisotopic Mass: 336.16379152
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCC2)cn(c2c1cccc2)C
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H21FN2O/c1-23-14-18(17-9-2-3-11-20(17)23)21(25)24-12-5-4-10-19(24)15-7-6-8-16(22)13-15/h2-3,6-9,11,13-14,19H,4-5,10,12H2,1H3
• InChIKey: WHUIVAOLGBGKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3709846
• LogD (pH = 7.4): 4.3709846
• Log P: 4.3709846
• Molar Refractivity: 97.5542 cm^3
• Polarizability: 37.85483 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.38
• LOG S: -4.54
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2