3-{2-[4-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-4-(thiophen-2-ylmethyl)piperazin-2-one

• ChemBase ID: 623366
• Molecular Formular: C20H31N3O3S
• Molecular Mass: 393.54344
• Monoisotopic Mass: 393.20861287
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccs1
• InChI: InChI=1S/C20H31N3O3S/c1-26-12-2-4-16-6-9-22(10-7-16)19(24)14-18-20(25)21-8-11-23(18)15-17-5-3-13-27-17/h3,5,13,16,18H,2,4,6-12,14-15H2,1H3,(H,21,25)
• InChIKey: UIYINJMILGJQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.095212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34737277
• LogD (pH = 7.4): 1.3038813
• Log P: 1.3510481
• Molar Refractivity: 107.0425 cm^3
• Polarizability: 41.646965 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -1.59
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7