2-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1H-indole

• ChemBase ID: 577379
• Molecular Formular: C25H32N4O
• Molecular Mass: 404.54778
• Monoisotopic Mass: 404.25761166
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H32N4O/c1-30-24-10-8-22(9-11-24)28-13-15-29(16-14-28)23-6-4-12-27(19-23)18-21-17-20-5-2-3-7-25(20)26-21/h2-3,5,7-11,17,23,26H,4,6,12-16,18-19H2,1H3
• InChIKey: ZDGNODDQURMWSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1H-indole
• IUPAC Traditional name: 2-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1H-indole
• Synonyms: 2-({3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7000331
• LogD (pH = 7.4): 2.4491186
• Log P: 3.9981833
• Molar Refractivity: 123.8068 cm^3
• Polarizability: 48.864857 Å^3
• Polar Surface Area: 34.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.78
• LOG S: -4.06
• Polar Surface Area: 34.74 Å^2
• Rotatable Bonds: 4