1-(3-methoxyphenyl)-6-methyl-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-one

• ChemBase ID: 427116
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: N1(C(=O)CN(Cc2c(ccs2)C)CC1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)Cc1sccc1C
• InChI: InChI=1S/C18H22N2O2S/c1-13-7-8-23-17(13)11-19-10-14(2)20(18(21)12-19)15-5-4-6-16(9-15)22-3/h4-9,14H,10-12H2,1-3H3
• InChIKey: VTEWEVBKZUHFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-6-methyl-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)-6-methyl-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-one
• Synonyms: 1-(3-methoxyphenyl)-6-methyl-4-[(3-methyl-2-thienyl)methyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.504265
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.955491
• LogD (pH = 7.4): 3.121184
• Log P: 3.2046754
• Molar Refractivity: 92.9226 cm^3
• Polarizability: 35.88923 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.68
• LOG S: -2.64
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3