dimethyl[2-(4-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}phenoxy)ethyl]amine

• ChemBase ID: 752732
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: N12C(CN(Cc3ccc(cc3)OCCN(C)C)CC1)CCCC2
• Canonical SMILES: CN(CCOc1ccc(cc1)CN1CCN2C(C1)CCCC2)C
• InChI: InChI=1S/C19H31N3O/c1-20(2)13-14-23-19-8-6-17(7-9-19)15-21-11-12-22-10-4-3-5-18(22)16-21/h6-9,18H,3-5,10-16H2,1-2H3
• InChIKey: OZUGZFRWNLKPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[2-(4-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}phenoxy)ethyl]amine
• IUPAC Traditional name: dimethyl[2-(4-{octahydropyrido[1,2-a]piperazin-2-ylmethyl}phenoxy)ethyl]amine
• Synonyms: N,N-dimethyl-2-[4-(octahydro-2H-pyrido[1,2-a]pyrazin-2-ylmethyl)phenoxy]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.7747722
• LogD (pH = 7.4): -0.36142245
• Log P: 2.5328686
• Molar Refractivity: 96.9453 cm^3
• Polarizability: 38.092937 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -2.11
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 6