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

• ChemBase ID: 839299
• Molecular Formular: C25H32N4O
• Molecular Mass: 404.54778
• Monoisotopic Mass: 404.25761166
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H32N4O/c1-30-25-11-5-4-10-24(25)29-15-13-28(14-16-29)22-8-6-12-27(19-22)18-21-17-20-7-2-3-9-23(20)26-21/h2-5,7,9-11,17,22,26H,6,8,12-16,18-19H2,1H3
• InChIKey: PCMMFBHSYMOATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1H-indole
• IUPAC Traditional name: 2-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1H-indole
• Synonyms: 2-({3-[4-(2-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): 0.7799816
• LogD (pH = 7.4): 2.5137181
• Log P: 3.9981833
• Molar Refractivity: 123.8068 cm^3
• Polarizability: 48.867107 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: -4.13
• Polar Surface Area: 34.74 Å^2
• Rotatable Bonds: 4