5-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 356088
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C22H28N4O3/c1-29-20-7-3-2-6-19(20)25-13-11-24(12-14-25)18-5-4-10-26(16-18)22(28)17-8-9-21(27)23-15-17/h2-3,6-9,15,18H,4-5,10-14,16H2,1H3,(H,23,27)
• InChIKey: NDSSVENNODXMBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 5-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7999661
• LogD (pH = 7.4): 0.82236725
• Log P: 1.1571028
• Molar Refractivity: 113.9022 cm^3
• Polarizability: 42.889908 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -2.51
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 4