4-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase ID: 407440
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(=O)CN2CC(=O)NCC2)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CN1CCNC(=O)C1
• InChI: InChI=1S/C18H25N3O4/c1-24-15-4-2-3-5-16(15)25-14-6-9-21(10-7-14)18(23)13-20-11-8-19-17(22)12-20/h2-5,14H,6-13H2,1H3,(H,19,22)
• InChIKey: ZNKOLWNIEWGKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC Traditional name: 4-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• Synonyms: 4-{2-[4-(2-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.15293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6015881
• LogD (pH = 7.4): -0.4755746
• Log P: -0.47370595
• Molar Refractivity: 92.9702 cm^3
• Polarizability: 36.297287 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -3.33
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5