3-(1H-indol-3-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 322366
• Molecular Formular: C27H34N4O
• Molecular Mass: 430.58506
• Monoisotopic Mass: 430.27326173
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H34N4O/c1-21-7-2-5-11-26(21)30-17-15-29(16-18-30)23-8-6-14-31(20-23)27(32)13-12-22-19-28-25-10-4-3-9-24(22)25/h2-5,7,9-11,19,23,28H,6,8,12-18,20H2,1H3
• InChIKey: QKPPKJJERFBBGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(1H-indol-3-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• Synonyms: 3-(3-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}-3-oxopropyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.165247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3340366
• LogD (pH = 7.4): 4.0438123
• Log P: 4.5306044
• Molar Refractivity: 131.4888 cm^3
• Polarizability: 51.464516 Å^3
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.41
• LOG S: -5.79
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 5