1-(3-methoxyphenyl)-5-methyl-4-[3-(piperidin-1-yl)propanoyl]piperazin-2-one

• ChemBase ID: 551370
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)CN(C(=O)CCN2CCCCC2)C(C1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CCN1CCCCC1
• InChI: InChI=1S/C20H29N3O3/c1-16-14-23(17-7-6-8-18(13-17)26-2)20(25)15-22(16)19(24)9-12-21-10-4-3-5-11-21/h6-8,13,16H,3-5,9-12,14-15H2,1-2H3
• InChIKey: JJVKGOWYCGNIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-5-methyl-4-[3-(piperidin-1-yl)propanoyl]piperazin-2-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)-5-methyl-4-[3-(piperidin-1-yl)propanoyl]piperazin-2-one
• Synonyms: 1-(3-methoxyphenyl)-5-methyl-4-[3-(1-piperidinyl)propanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.286274
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0505908
• LogD (pH = 7.4): -0.59509665
• Log P: 1.2596712
• Molar Refractivity: 100.9205 cm^3
• Polarizability: 39.262836 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.43
• LOG S: -3.9
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5