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

• ChemBase ID: 372282
• Molecular Formular: C21H31N3O5
• Molecular Mass: 405.48794
• Monoisotopic Mass: 405.22637111
• SMILES: C(C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O)C(=O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C21H31N3O5/c1-27-16-6-9-23(10-7-16)20(25)13-18-21(26)22-8-11-24(18)14-15-4-5-17(28-2)12-19(15)29-3/h4-5,12,16,18H,6-11,13-14H2,1-3H3,(H,22,26)
• InChIKey: FODCCOSWCVBALM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.731497
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.56574005
• LogD (pH = 7.4): -0.15768725
• Log P: -0.14896019
• Molar Refractivity: 108.982 cm^3
• Polarizability: 42.51498 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.66
• LOG S: -0.12
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 4