3-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 449251
• Molecular Formular: C23H21FN4O
• Molecular Mass: 388.4374432
• Monoisotopic Mass: 388.16993953
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)c[nH]c2c1cccc2
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H21FN4O/c24-17-5-3-4-16(12-17)19-14-26-27-22(19)15-8-10-28(11-9-15)23(29)20-13-25-21-7-2-1-6-18(20)21/h1-7,12-15,25H,8-11H2,(H,26,27)
• InChIKey: RTPWOBUUDUPKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 3-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 3-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 111.7964 cm^3
• Polarizability: 43.862995 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.275296
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5772824
• LogD (pH = 7.4): 3.5773468
• Log P: 3.5773482

供应商提供(Chembridge)

• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 2
• Log P: 2.98
• LOG S: -4.58