1-(2-methoxyphenyl)-4-(1-methylpiperidine-2-carbonyl)piperazin-2-one

• ChemBase ID: 694888
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)CN(C(=O)C2N(C)CCCC2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)C1CCCCN1C
• InChI: InChI=1S/C18H25N3O3/c1-19-10-6-5-8-15(19)18(23)20-11-12-21(17(22)13-20)14-7-3-4-9-16(14)24-2/h3-4,7,9,15H,5-6,8,10-13H2,1-2H3
• InChIKey: UWYVOSMVCNWNSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-(1-methylpiperidine-2-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-(1-methylpiperidine-2-carbonyl)piperazin-2-one
• Synonyms: 1-(2-methoxyphenyl)-4-[(1-methyl-2-piperidinyl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.254545
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1003999
• LogD (pH = 7.4): 0.50464755
• Log P: 0.8180398
• Molar Refractivity: 91.5476 cm^3
• Polarizability: 35.586475 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.54
• LOG S: -2.93
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3