(3S)-3-benzyl-4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperazin-2-one

• ChemBase ID: 349319
• Molecular Formular: C19H25N3OS
• Molecular Mass: 343.4863
• Monoisotopic Mass: 343.17183344
• SMILES: N1([C@H](C(=O)NCC1)Cc1ccccc1)Cc1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCNC(=O)[C@@H]1Cc1ccccc1)C
• InChI: InChI=1S/C19H25N3OS/c1-21(2)12-16-10-17(24-14-16)13-22-9-8-20-19(23)18(22)11-15-6-4-3-5-7-15/h3-7,10,14,18H,8-9,11-13H2,1-2H3,(H,20,23)/t18-/m0/s1
• InChIKey: LZDZEIANKBJRDN-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-benzyl-4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperazin-2-one
• IUPAC Traditional name: (3S)-3-benzyl-4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperazin-2-one
• Synonyms: (3S)-3-benzyl-4-({4-[(dimethylamino)methyl]-2-thienyl}methyl)piperazin-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.22
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 1.77

JChem

• Molar Refractivity: 99.9807 cm^3
• Polarizability: 38.675697 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.015084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2564272
• LogD (pH = 7.4): 1.6770607
• Log P: 2.7172031