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

• ChemBase ID: 518579
• Molecular Formular: C21H31N3O5
• Molecular Mass: 405.48794
• Monoisotopic Mass: 405.22637111
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H31N3O5/c1-27-16-7-10-23(11-8-16)19(25)13-17-21(26)22-9-12-24(17)14-15-5-4-6-18(28-2)20(15)29-3/h4-6,16-17H,7-14H2,1-3H3,(H,22,26)
• InChIKey: PNUDQCDCTOJSEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.857672
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5801729
• LogD (pH = 7.4): -0.15815946
• Log P: -0.14896019
• Molar Refractivity: 108.982 cm^3
• Polarizability: 42.51648 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: 0.31
• LOG S: 0.02
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 4