4-[3-(3-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}phenoxy)propyl]morpholine

• ChemBase ID: 382361
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: N12C(CN(Cc3cc(OCCCN4CCOCC4)ccc3)CC1)CCCC2
• Canonical SMILES: O1CCN(CC1)CCCOc1cccc(c1)CN1CCN2C(C1)CCCC2
• InChI: InChI=1S/C22H35N3O2/c1-2-9-25-11-10-24(19-21(25)6-1)18-20-5-3-7-22(17-20)27-14-4-8-23-12-15-26-16-13-23/h3,5,7,17,21H,1-2,4,6,8-16,18-19H2
• InChIKey: RTGROBDWYYWBBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}phenoxy)propyl]morpholine
• IUPAC Traditional name: 4-[3-(3-{octahydropyrido[1,2-a]piperazin-2-ylmethyl}phenoxy)propyl]morpholine
• Synonyms: 2-[3-(3-morpholin-4-ylpropoxy)benzyl]octahydro-2H-pyrido[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4060535
• LogD (pH = 7.4): 0.71915746
• Log P: 2.374328
• Molar Refractivity: 110.8852 cm^3
• Polarizability: 43.56261 Å^3
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.81
• LOG S: -2.46
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 7