(3S)-3-benzyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 676001
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: N1([C@H](C(=O)NCC1)Cc1ccccc1)Cc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCNC(=O)[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C21H26N2O4/c1-25-18-10-9-16(19(26-2)20(18)27-3)14-23-12-11-22-21(24)17(23)13-15-7-5-4-6-8-15/h4-10,17H,11-14H2,1-3H3,(H,22,24)/t17-/m0/s1
• InChIKey: WXVVJKIGQUVUFH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-benzyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: (3S)-3-benzyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-2-one
• Synonyms: (3S)-3-benzyl-4-(2,3,4-trimethoxybenzyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7858
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7940578
• LogD (pH = 7.4): 2.37409
• Log P: 2.3899112
• Molar Refractivity: 103.9377 cm^3
• Polarizability: 40.53 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -3.41
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7