4-[(2,3-dimethoxyphenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 328876
• Molecular Formular: C20H29N3O5
• Molecular Mass: 391.46136
• Monoisotopic Mass: 391.21072104
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N1CCC(CC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C20H29N3O5/c1-27-17-5-3-4-14(19(17)28-2)13-23-11-8-21-20(26)16(23)12-18(25)22-9-6-15(24)7-10-22/h3-5,15-16,24H,6-13H2,1-2H3,(H,21,26)
• InChIKey: SKTHPWNCWOIFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,3-dimethoxyphenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-[(2,3-dimethoxyphenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-(2,3-dimethoxybenzyl)-3-[2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905306
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2232993
• LogD (pH = 7.4): -0.80128556
• Log P: -0.79208666
• Molar Refractivity: 104.2308 cm^3
• Polarizability: 40.6116 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.06
• LOG S: -2.46
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6