3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 846389
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: c1(C(=O)N2CC(N3CCN(CC3)c3ccccc3)CCC2)c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c29-24(22-17-25-23-11-5-4-10-21(22)23)28-12-6-9-20(18-28)27-15-13-26(14-16-27)19-7-2-1-3-8-19/h1-5,7-8,10-11,17,20,25H,6,9,12-16,18H2
• InChIKey: FVIBYZCRDRXEER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-indole
• Synonyms: 3-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.367291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3375093
• LogD (pH = 7.4): 3.062949
• Log P: 3.5924492
• Molar Refractivity: 117.7952 cm^3
• Polarizability: 45.79101 Å^3
• Polar Surface Area: 42.58 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: 3.06
• LOG S: -5.08
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 3