3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(thiophen-2-ylmethyl)piperazin-2-one

• ChemBase ID: 747180
• Molecular Formular: C23H29N3O2S
• Molecular Mass: 411.56026
• Monoisotopic Mass: 411.19804818
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)Cc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C23H29N3O2S/c27-22(25-11-8-19(9-12-25)15-18-5-2-1-3-6-18)16-21-23(28)24-10-13-26(21)17-20-7-4-14-29-20/h1-7,14,19,21H,8-13,15-17H2,(H,24,28)
• InChIKey: TXEXGZFQIHVDJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(thiophen-2-ylmethyl)piperazin-2-one
• IUPAC Traditional name: 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(thiophen-2-ylmethyl)piperazin-2-one
• Synonyms: 3-[2-(4-benzyl-1-piperidinyl)-2-oxoethyl]-4-(2-thienylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.121865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8301603
• LogD (pH = 7.4): 2.7866693
• Log P: 2.8338356
• Molar Refractivity: 115.8566 cm^3
• Polarizability: 44.92256 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -2.81
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6