1-(3-chlorophenyl)-4-[1-(2-methoxyethyl)piperidine-4-carbonyl]piperazin-2-one

• ChemBase ID: 682852
• Molecular Formular: C19H26ClN3O3
• Molecular Mass: 379.88104
• Monoisotopic Mass: 379.16626939
• SMILES: N1(C(=O)CN(C(=O)C2CCN(CC2)CCOC)CC1)c1cc(Cl)ccc1
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN3O3/c1-26-12-11-21-7-5-15(6-8-21)19(25)22-9-10-23(18(24)14-22)17-4-2-3-16(20)13-17/h2-4,13,15H,5-12,14H2,1H3
• InChIKey: DLJSWBSMBUVKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.29935
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9567621
• LogD (pH = 7.4): -0.25015533
• Log P: 1.0655851
• Molar Refractivity: 101.3427 cm^3
• Polarizability: 39.332695 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: 1.52
• LOG S: -3.27
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5