(3S)-3-benzyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one

• ChemBase ID: 444806
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: N1([C@H](C(=O)NCC1)Cc1ccccc1)Cc1scc(c1)CN1CCCC1
• Canonical SMILES: O=C1NCCN([C@H]1Cc1ccccc1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C21H27N3OS/c25-21-20(13-17-6-2-1-3-7-17)24(11-8-22-21)15-19-12-18(16-26-19)14-23-9-4-5-10-23/h1-3,6-7,12,16,20H,4-5,8-11,13-15H2,(H,22,25)/t20-/m0/s1
• InChIKey: ZRVMGLMZNICYNJ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-benzyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one
• IUPAC Traditional name: (3S)-3-benzyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one
• Synonyms: (3S)-3-benzyl-4-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0150585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9587979
• LogD (pH = 7.4): 1.6610548
• Log P: 3.1230006
• Molar Refractivity: 107.5217 cm^3
• Polarizability: 41.630726 Å^3
• Polar Surface Area: 35.58 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: 1.98
• LOG S: -3.58
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6