1-methyl-4-[(2-{[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]oxy}phenyl)methyl]piperazine

• ChemBase ID: 679060
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(c1cnc(Oc2c(CN3CCN(CC3)C)cccc2)cc1)N1CCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1ccc(cn1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N4O2/c1-24-12-14-25(15-13-24)17-19-6-2-3-7-20(19)28-21-9-8-18(16-23-21)22(27)26-10-4-5-11-26/h2-3,6-9,16H,4-5,10-15,17H2,1H3
• InChIKey: KOGSONGFPHTERB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(2-{[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]oxy}phenyl)methyl]piperazine
• IUPAC Traditional name: 1-methyl-4-[(2-{[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]oxy}phenyl)methyl]piperazine
• Synonyms: 1-methyl-4-(2-{[5-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]oxy}benzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18548623
• LogD (pH = 7.4): 1.584653
• Log P: 2.3426244
• Molar Refractivity: 111.461 cm^3
• Polarizability: 42.601063 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.32
• LOG S: -3.56
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 5