2-{[1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]oxy}pyrimidine

• ChemBase ID: 643883
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(ncccn1)OC1CCN(Cc2cc(c(cc2)OCC=C(C)C)OC)CC1
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C22H29N3O3/c1-17(2)9-14-27-20-6-5-18(15-21(20)26-3)16-25-12-7-19(8-13-25)28-22-23-10-4-11-24-22/h4-6,9-11,15,19H,7-8,12-14,16H2,1-3H3
• InChIKey: KZEHBCPGGWRSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]oxy}pyrimidine
• IUPAC Traditional name: 2-{[1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]oxy}pyrimidine
• Synonyms: 2-[(1-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}piperidin-4-yl)oxy]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2780181
• LogD (pH = 7.4): 2.953573
• Log P: 3.368033
• Molar Refractivity: 111.2398 cm^3
• Polarizability: 42.822758 Å^3
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.84
• LOG S: -4.27
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 8