2-[4-(1H-indol-2-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 836685
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H31N3O/c28-16-12-23-19-26(18-22-17-21-10-4-5-11-24(21)25-22)14-15-27(23)13-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-11,17,23,25,28H,6,9,12-16,18-19H2
• InChIKey: CTTNBCOOPWQOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-indol-2-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(1H-indol-2-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(1H-indol-2-ylmethyl)-1-(3-phenylpropyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.470865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5955714
• LogD (pH = 7.4): 2.280246
• Log P: 3.667853
• Molar Refractivity: 116.4113 cm^3
• Polarizability: 46.509174 Å^3
• Polar Surface Area: 42.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.46
• LOG S: -3.51
• Polar Surface Area: 42.5 Å^2
• Rotatable Bonds: 8