3-benzyl-4-[1-(2-methoxyacetyl)piperidine-4-carbonyl]piperazin-2-one

• ChemBase ID: 618124
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C20H27N3O4/c1-27-14-18(24)22-10-7-16(8-11-22)20(26)23-12-9-21-19(25)17(23)13-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3,(H,21,25)
• InChIKey: NWGLDMNKGKYHNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-[1-(2-methoxyacetyl)piperidine-4-carbonyl]piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-[1-(2-methoxyacetyl)piperidine-4-carbonyl]piperazin-2-one
• Synonyms: 3-benzyl-4-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: -0.36
• LOG S: -2.92
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.095255464
• LogD (pH = 7.4): -0.09525523
• Log P: -0.09525515
• Molar Refractivity: 100.6576 cm^3
• Polarizability: 39.002693 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.082862
• H Acceptors: 4
• H Donor: 1