3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-4-(2-phenylethyl)piperazin-2-one

• ChemBase ID: 387380
• Molecular Formular: C24H32N4O2S
• Molecular Mass: 440.60148
• Monoisotopic Mass: 440.22459728
• SMILES: C(C(=O)N1CCN(Cc2sccc2)CCC1)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)CC1N(CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C24H32N4O2S/c29-23(28-12-5-11-26(15-16-28)19-21-8-4-17-31-21)18-22-24(30)25-10-14-27(22)13-9-20-6-2-1-3-7-20/h1-4,6-8,17,22H,5,9-16,18-19H2,(H,25,30)
• InChIKey: LPEMSIGXZHMZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-4-(2-phenylethyl)piperazin-2-one
• IUPAC Traditional name: 3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-4-(2-phenylethyl)piperazin-2-one
• Synonyms: 3-{2-oxo-2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]ethyl}-4-(2-phenylethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.326481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7761265
• LogD (pH = 7.4): 1.2409168
• Log P: 2.0382912
• Molar Refractivity: 124.7531 cm^3
• Polarizability: 48.290253 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -1.47
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 7